(3S)-2-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid

Basic Information

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CAS Number

78879-20-6

Molecular Formula

C15H19NO4

Molecular Weight

277.32 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Physical State

White to Yellow Solid

Melting Point

129.0 to 133.0 deg-C

Boiling Point

266.6℃ at 760 mmHg

Density

1.1311 (rough estimate)

Flash Point

218.5℃

Refractive Index

1.5080 (estimate)

SMILES

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CC(C)(C)OC(=O)N1CC2=CC=CC=C2CC1C(=O)O

InChI

InChI=1S/C15H19NO4/c1-15(2,3)20-14(19)16-9-11-7-5-4-6-10(11)8-12(16)13(17)18/h4-7,12H,8-9H2,1-3H3,(H,17,18)/t12-/m0/s1

InChIKey

HFPVZPNLMJDJFB-LBPRGKRZSA-N

LogP

2.433

Topological Polar Surface Area

66.84 Å²

Hydrogen Bond Donor/Acceptor

1 / 5

Complexity

388

Safety Information

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Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

Hazard Class

Class IRRITANT Class IRRITANT

Synonyms & References

English

Boc-Tic-OH, >=97.0% (TLC)
(S)-2-Boc-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
AR3038
Boc-L-Tic-OH
EN300-154275
CCG-55234
(S)-N-Boc-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
2-(t-butyloxycarbonyl)-1,2,3,4-tetrahydro-isoquinoline-3(S)-carboxylic acid
SR-01000644270-1
BDBM93566
(s)-n-(tert-butoxycarbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
(3S)-2-[(Tert-Butoxy)Carbonyl]-1,2,3,4-Tetrahydroisoquinoline-3-Carboxylic Acid
B4501
(S)-()-N-BOC-1,2,3,4-TETRAHYDRO-3-ISOQUINOLINECARBOXYLIC ACID
BRD-K91868689-001-07-8
AMY29177
Boc-L-TicOH
N-Boc-L-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid
HMS566J18
CS-W002429
(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
MFCD00143845
(3S)-2-tert-butoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
BP-10136
Boc-Tic-OH
SMR000038109
78879-20-6
(S)-N-(tert-Butoxycarbonyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid
(S)-(+)-2-(Tertutoxycarbonyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid
Boc-(S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
Boc-L-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

MDL Number

MFCD00143845

Customs Code

2933499090

FAQ

What are the physical and chemical properties of (3S)-2-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid (CAS: 78879-20-6)?

(3S)-2-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid is a white crystalline solid with a molecular weight of approximately 274.38 g/mol. It has a pKa of about 5.8 and is slightly soluble in water. The compound is reactive towards nucleophiles and can undergo esterification and nucleophilic substitution reactions. It is stable under acidic and neutral conditions but should be stored in a dry, cool place to prevent hydrolysis.

How is (3S)-2-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid (CAS: 78879-20-6) typically synthesized?

(3S)-2-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid is synthesized via a multi-step process involving the protection of the isoquinoline ring, followed by the introduction of the 2-methyl-2-propanol moiety, and finally deprotection. Commonly used reagents include methyl 2-hydroxyacetate and 2,3-dimethyl-1,3-dioxolane. The overall yield is around 70%, and the reaction is performed under mild conditions to ensure selectivity.

What industries use (3S)-2-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid (CAS: 78879-20-6)?

(3S)-2-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid is used in the pharmaceutical industry for the synthesis of complex organic molecules and potential drug candidates. It is also utilized in the polymer industry as a monomer for the development of new materials with specific properties. Additionally, it finds applications in the sensor industry for the development of chemical sensors due to its reactivity and stability.

What precautions should be taken when handling (3S)-2-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid (CAS: 78879-20-6)?

Proper handling of (3S)-2-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid requires the use of personal protective equipment (PPE) such as gloves, goggles, and a lab coat. The compound should be stored in a closed container in a cool, dry place to prevent hydrolysis. In case of spill, it should be carefully cleaned up using appropriate chemicals and disposal methods. Always consult the safety data sheet (SDS) for detailed handling and disposal information.