(2S)-2-aminopent-4-enoic acid hydrochloride

• ChemBase ID: 101681
• Molecular Formular: C5H10ClNO2
• Molecular Mass: 151.5914
• Monoisotopic Mass: 151.04000625
• SMILES: C(=O)([C@@H](N)CC=C)O.Cl
• Canonical SMILES: N[C@H](C(=O)O)CC=C.Cl
• InChI: InChI=1S/C5H9NO2.ClH/c1-2-3-4(6)5(7)8;/h2,4H,1,3,6H2,(H,7,8);1H/t4-;/m0./s1
• InChIKey: DIDZZOWASZMNQW-WCCKRBBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-aminopent-4-enoic acid hydrochloride
• IUPAC Traditional name: (2S)-2-aminopent-4-enoic acid hydrochloride
• Synonyms: (S)-(-)-2-Amino-4-pentenoic acid hydrochloride

Database IDs

• CAS Number: 195316-72-4
• MDL Number: MFCD06797042
• PubChem SID: 162088400
• PubChem CID: 44630067

CALCULATED PROPERTIES

• Acid pKa: 2.6015377
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1777115
• LogD (pH = 7.4): -2.180603
• Log P: -2.1774926
• Molar Refractivity: 29.6664 cm^3
• Polarizability: 11.756323 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%