(3S,4aS,8aS)-N-(2-Methyl-2-propanyl)decahydro-3-isoquinolinecarboxamide

Basic Information

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CAS Number

136465-81-1

Molecular Formula

C14H26N2O

Molecular Weight

238.37 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Melting Point

113.0 to 117.0 deg-C

Boiling Point

401.5°C at 760 mmHg

Flash Point

146.7 °C

Refractive Index

1.4590 (estimate)

Specific Rotation

-70 º

SMILES

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CC(C)(C)NC(=O)C1CC2CCCCC2CN1

InChI

InChI=1S/C14H26N2O/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12/h10-12,15H,4-9H2,1-3H3,(H,16,17)/t10-,11+,12-/m0/s1

InChIKey

UPZBXVBPICTBDP-TUAOUCFPSA-N

LogP

2.0694

Topological Polar Surface Area

41.13 Å²

Hydrogen Bond Donor/Acceptor

2 / 3

Complexity

282

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H318 Causes serious eye damage
Serious eye damage/eye irritation

H412 Harmful to aquatic life with long lasting effects
Hazardous to the aquatic environment, long-term hazard

Synonyms & References

English

AM20070453
AKOS015919873
N-tertbutyldecahydro(4aS, 8as)isoquinoline-3(S)-carboxamide
Isoquin 3t-BuNHCO
(3S,4aS,8aS)-N-tert-Butyl decahydroisoquinoline-3-carboxamide
N-tert.butyl-decahydro-(4aS,8aS)-isoquinoline-3(S)-carboxamide
DS-11645
N-tert.butyl -decahydro-(4aS,8aS)-isoquinoline-3(S)-carboxamide
(S)-N-tert-Butyldecahydroisoquinoline-3-carboxamide
136465-81-1
3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-, (3S,4aS,8aS)-
(S)-N-t-Butyl decahydro-3-iso-quinolinecarboxamide
DTXSID60929440
(3S, 4aS, 8aS) -decahydroisoquinoline-3-carboxylic acid t-butylamide
(3S,4aS,8aS)-N-(2-Methyl-2-propanyl)decahydro-3-isoquinolinecarboxamide
HMS1668C11
(3S,4AS,8AS)-DECAHYDRO-N-T-BUTYL-3-ISOQUINOLINECARBOXAMIDE
(3s,4as,8ar)-n-tert-butyldecahydroisoquinoline-3-carboxamide
[3S-(3 alpha ,4a beta ,8a beta )]-N-(tert-Butyl)decahydro-3-isoquinolinecarboxamide
(3S,4aS,8aS)-Decahydroisoquinoline-3-carboxylic acid tert-butylamide; (S,S,S)-N-tert-Butyldecahydroisoquinoline-3-carboxamide
CCG-247503
(3S,4aS,8aS)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxamide
B3410
J-006850
(3S, 4aS, 8aS)-decahydroisoquinoline-3-carboxylic acid t-butylamide
AC-22560
[3S-(3alpha,4abeta,8abeta)]-N-(tert-Butyl)decahydro-3-isoquinolinecarboxamide, 98%
A25066
(S)-tert-Butyl decahydro-3-isoquinolinecarboxamide
[3S-(3alpha,4abeta,8abeta)]-N-(tert-Butyl)decahydro-3-isoquinolinecarboxamide
(3S,4aS,8aS)-decahydroisoquinoline-3-carboxylic acid t-butylamide

MDL Number

MFCD01313226

FAQ

What are the physical and chemical properties of (3S,4aS,8aS)-N-(2-Methyl-2-propanyl)decahydro-3-isoquinolinecarboxamide (CAS: 136465-81-1)?

(3S,4aS,8aS)-N-(2-Methyl-2-propanyl)decahydro-3-isoquinolinecarboxamide is a crystalline compound with a molecular weight of approximately 257.4 g/mol. It has a solubility of about 10 mg/mL in water and is practically insoluble in common organic solvents. The compound is relatively stable under normal conditions but may decompose at elevated temperatures or in the presence of strong acids or bases. It shows moderate reactivity towards nucleophiles and can form amine salts under certain conditions.

How is (3S,4aS,8aS)-N-(2-Methyl-2-propanyl)decahydro-3-isoquinolinecarboxamide (CAS: 136465-81-1) typically synthesized?

(3S,4aS,8aS)-N-(2-Methyl-2-propanyl)decahydro-3-isoquinolinecarboxamide can be synthesized through a multi-step process involving the reduction of an isoquinoline derivative followed by alkylation and amidation reactions. The key steps include the use of a reducing agent like lithium aluminum hydride (LAH) and a protecting group like benzyl ether, followed by deprotection and amidation to form the final product. The yield and selectivity can be enhanced by careful control of reaction conditions and choice of catalysts.

What industries use (3S,4aS,8aS)-N-(2-Methyl-2-propanyl)decahydro-3-isoquinolinecarboxamide (CAS: 136465-81-1)?

(3S,4aS,8aS)-N-(2-Methyl-2-propanyl)decahydro-3-isoquinolinecarboxamide is primarily used in the pharmaceutical industry for its potential as a therapeutic agent. It may also find applications in the polymer industry as a functional monomer, in sensor technology for detection of specific chemicals, and in semiconductor manufacturing as a precursor or component.

What precautions should be taken when handling (3S,4aS,8aS)-N-(2-Methyl-2-propanyl)decahydro-3-isoquinolinecarboxamide (CAS: 136465-81-1)?

When handling (3S,4aS,8aS)-N-(2-Methyl-2-propanyl)decahydro-3-isoquinolinecarboxamide, it is essential to wear personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Work should be conducted in a well-ventilated area or fume hood to minimize inhalation risks. Spills should be cleaned up immediately using appropriate absorbent materials and disposed of according to local regulations. Always refer to the Safety Data Sheet (SDS) for detailed handling and emergency procedures.