N-Benzoyl-DL-alanine

HCID 71002

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Basic information

CAS: 1205-02-3
Standard SMILES: CC(NC(=O)c1ccccc1)C(=O)O
InChIKey: UAQVHNZEONHPQG-UHFFFAOYSA-N
Molecular formula: C10H11NO3
Average molar mass: 193.2 g/mol
Monoisotopic mass: 193.07389321

Overview

N-benzoylalanine is an N-acylamino acid that is the N-benzoyl derivative of alanine. It has a role as a metabolite. It is an alanine derivative and a N-acyl-amino acid.

Names & identifiers

Preferred name: N-Benzoyl-DL-alanine
IUPAC: 2-benzamidopropanoic acid
English name: N-Benzoyl-DL-alanine
Molecular formula: C10H11NO3
Molecular weight: 193.2

Names & synonyms

N-Benzoyl-DL-alanine1205-02-3Benzoyl-DL-alanine2-benzamidopropanoic acidAlanine, N-benzoyl-dl-N-Benzoylalanine2-(Phenylformamido)Propanoic AcidHC8J7LE2D5NSC 8069NSC-8069EINECS 214-879-5RefChem:162897

Show more names

BZ-DL-ALA-OHN-BenzoylalanineDL-BenzoylalanineIFLAB-BB F1924-0021N-Benzyl-DL-alanine

214-879-5InChI=1/C10H11NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14Methylhippuric acidbenzoylalanineMFCD0002039390988-29-7benzoyl-l-alanine2-(phenylcarbonylamino)propanoic acid

Database identifiers

CAS: 1205-02-3、2198-64-3、90988-29-7
PubChem CID: 71002
DTXSID: DTXSID60870867
ChEMBL: CHEMBL8853
ChEBI: CHEBI:71167
UNII: HC8J7LE2D5
EC Number: 214-879-5
Nikkaji: J995.572K

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 66.4 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 221

Physicochemical properties

Melting point: 165 · 165-167°C
Boiling point: 329.41 °C · 329.41°C (rough estimate)
Density: 1.2307 · 1.2307 (rough estimate)
refractive index: 1.53 · 1.5300 (estimate)
storage temp.: Sealed in dry,Room Temperature
pka: 3.86 · 3.86±0.10(Predicted)
form: powder to crystal
color: White to Almost white
Water Solubility: Very slightly soluble in water.
BRN: 3201778 · 3201778
InChI: InChI=1S/C10H11NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14)/t7-/m0/s1
InChIKey: UAQVHNZEONHPQG-ZETCQYMHSA-N
SMILES: C(O)(=O)[C@H](C)NC(=O)C1=CC=CC=C1
CAS DataBase Reference: 1205 · 1205-02-3(CAS DataBase Reference)
FDA UNII: 8 J7LE2D5 · HC8J7LE2D5
EPA Substance Registry System: Alanine, N-benzoyl- (1205-02-3)
Symbol(GHS): 6 · GHS06,GHS07
Signal word: Danger
Hazard statements: 301 · H301-H312-H315-H319-H332-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: IRRITANT
HS Code: 2924297099 · 2924297099

Safety & regulation

Safety data

wgk: 3
tsca: TSCA listed
hs_code: 2924297099
Signal word: Danger
Symbol(GHS): GHS06,GHS07
hazard_class: IRRITANT
Hazard statements: H301-H312-H315-H319-H332-H335
Precautionary statements: P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationAlanine, N-benzoyl-: INACTIVE

Applications

UsesN-Benzoyl-DL-alanine is used as pharmaceutical intermediate.

Upstream & downstream products

Downstream products

N-[1-[bis(2-chloroethyl)carbamoyl]ethyl]benzamide

Suppliers61 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]

Additional notes

DefinitionChEBI: An N-acylamino acid that is the N-benzoyl derivative of alanine.

Related reactions

3 records

New reaction record

HRID 179109As productTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 1141023As reactantTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

HRID 1230992As productTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

Compound notes

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