benzyl (2S)-2-aminopropanoate hydrochloride

• ChemBase ID: 159607
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: Cl.c1(COC(=O)[C@@H](N)C)ccccc1
• Canonical SMILES: C[C@@H](C(=O)OCc1ccccc1)N.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c1-8(11)10(12)13-7-9-5-3-2-4-6-9;/h2-6,8H,7,11H2,1H3;1H/t8-;/m0./s1
• InChIKey: RLMHWGDKMJIEHH-QRPNPIFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S)-2-aminopropanoate hydrochloride
• IUPAC Traditional name: benzyl (2S)-2-aminopropanoate hydrochloride
• Synonyms: L-Alanine Phenylmethyl Ester Hydrochloride; (S)-Benzyl 2-aminopropanoate Hydrochloride; Benzyl L-Alaninate Hydrochloride; NSC 523831; L-Alanine Benzyl Ester Hydrochloride

Database IDs

• CAS Number: 5557-83-5
• PubChem SID: 162253742
• PubChem CID: 12210893

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5267084
• LogD (pH = 7.4): 1.0203846
• Log P: 1.2916559
• Molar Refractivity: 49.879 cm^3
• Polarizability: 19.978762 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: White Solid
• Melting Point: 140-142°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A481505

A benzoxazine derivative used as an additive in the microemulsion formulation for topical applications of acyclovir. A reagent in the preparation of collagenase inhibitors.

REFERENCES

• Galardy, R.E. et al.: Biochem., 22, 4556 (1983)
• J. Drug Del. Sci. Tech., 19, 191 (1983)
• Tourwe, D., et al.: Bioorg. Med. Chem. Lett., 2, 1305 (1983)