propan-2-yl (2S)-2-aminopropanoate hydrochloride

• ChemBase ID: 69286
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: C(=O)([C@H](C)N)OC(C)C.Cl
• Canonical SMILES: CC(OC(=O)[C@@H](N)C)C.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c1-4(2)9-6(8)5(3)7;/h4-5H,7H2,1-3H3;1H/t5-;/m0./s1
• InChIKey: YAQKNCSWDMGPOY-JEDNCBNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl (2S)-2-aminopropanoate hydrochloride
• IUPAC Traditional name: isopropyl (2S)-2-aminopropanoate hydrochloride
• Synonyms: H-Ala-OiPr hydrochloride; H-Ala-OiPr HCl

Database IDs

• CAS Number: 62062-65-1
• MDL Number: MFCD08059709
• PubChem SID: 162035013
• PubChem CID: 13089459

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4778464
• LogD (pH = 7.4): 0.06927047
• Log P: 0.3405657
• Molar Refractivity: 34.4338 cm^3
• Polarizability: 14.082125 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%