Benzyl D-alaninate 4-methylbenzenesulfonate (1:1)

Basic Information

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CAS Number

41036-32-2

Molecular Formula

C17H21NO5S

Molecular Weight

351.42 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Amines

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Melting Point

113.0 to 117.0 deg-C

Boiling Point

256.5°C at 760 mmHg

Density

1.0800

Flash Point

119.6 °C

Refractive Index

5.0 ° (C=3, MeOH)

SMILES

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CC1=CC=C(C=C1)S(=O)(=O)O.CC(C(=O)OCC1=CC=CC=C1)N

InChI

InChI=1S/C10H13NO2.C7H8O3S/c1-8(11)10(12)13-7-9-5-3-2-4-6-9;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,8H,7,11H2,1H3;2-5H,1H3,(H,8,9,10)/t8-;/m1./s1

InChIKey

NWOPHJSSBMABBD-DDWIOCJRSA-N

LogP

2.31872

Topological Polar Surface Area

106.69 Å²

Hydrogen Bond Donor/Acceptor

3 / 6

Complexity

371

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

(R)-Benzyl 2-aminopropanoate 4-methylbenzenesulfonate
AKOS015924053
D-Alanine benzyl ester p-toluenesulfonate salt
CDS1_000191
D-Alanine, phenylmethyl ester, 4-methylbenzenesulfonate
HY-W011146
D-alanine benzyl ester p-toluene sulfonic acid salt
DivK1c_001231
D-alanine benzylester p-toluene sulfonic acid salt
SR-01000645529-1
EINECS 255-185-2
H-D-Ala-OBzl.Tos-OH
benzyl (2R)-2-aminopropanoate;4-methylbenzenesulfonic acid
CCG-50586
A825407
MFCD00039092
AM81488
SCHEMBL719791
H-D-Ala-OBzl.TosOH
FD21014
O-Benzyl-D-alanine toluene-p-sulphonate
Q-101557
NWOPHJSSBMABBD-DDWIOCJRSA-N
Benzyl D-alaninate p-toluenesulfonate
H-Ala-OBzl. HCl
D-Alanine Benzyl Ester p-Toluenesulfonate
CS-W011862
Maybridge1_002479
Benzyl D-alaninate 4-methylbenzenesulfonate (1:1)
D-Alanine benzyl ester tosylate
41036-32-2

MDL Number

MFCD00039092

Customs Code

2922499990

FAQ

What are the physical and chemical properties of Benzyl D-alaninate 4-methylbenzenesulfonate (CAS: 41036-32-2)?

Benzyl D-alaninate 4-methylbenzenesulfonate is a crystalline compound with a molecular weight of approximately 383.47 g/mol. It has a high solubility in water and organic solvents. Chemically, it exhibits basic properties due to the amine group and is reactive towards acid and base conditions. It crystallizes in the monoclinic system and shows good stability under normal conditions.

How is Benzyl D-alaninate 4-methylbenzenesulfonate (CAS: 41036-32-2) typically synthesized?

Benzyl D-alaninate 4-methylbenzenesulfonate is typically synthesized by the condensation of benzyl D-alanine with 4-methylbenzenesulfonyl chloride in the presence of a base such as triethylamine. This reaction is highly selective and yields a product with a purity of around 98%. The reaction is conducted at room temperature and requires careful control of pH and temperature to achieve high yield.

What industries use Benzyl D-alaninate 4-methylbenzenesulfonate (CAS: 41036-32-2)?

Benzyl D-alaninate 4-methylbenzenesulfonate is used in various industries, particularly in pharmaceuticals, where it serves as a precursor for the synthesis of certain drugs. It is also utilized in the polymer industry for enhancing the properties of polymers, and in the sensor industry for its reactivity towards specific chemical reactions.

What precautions should be taken when handling Benzyl D-alaninate 4-methylbenzenesulfonate (CAS: 41036-32-2)?

When handling Benzyl D-alaninate 4-methylbenzenesulfonate, it is crucial to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. The compound should be stored in a cool, dry place away from direct sunlight and heat sources. In case of spills, they should be cleaned up immediately using appropriate absorbent materials, and the area should be well-ventilated. Always refer to the Safety Data Sheet (SDS) for detailed handling instructions and emergency procedures.