(2S)-2-aminobut-3-en-1-ol hydrochloride

• ChemBase ID: 800863
• Molecular Formular: C4H10ClNO
• Molecular Mass: 123.5813
• Monoisotopic Mass: 123.04509163
• SMILES: Cl.C([C@H](C=C)N)O
• Canonical SMILES: N[C@@H](C=C)CO.Cl
• InChI: InChI=1S/C4H9NO.ClH/c1-2-4(5)3-6;/h2,4,6H,1,3,5H2;1H/t4-;/m0./s1
• InChIKey: DWGZNOXQUQANQJ-WCCKRBBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-aminobut-3-en-1-ol hydrochloride
• IUPAC Traditional name: (2S)-2-aminobut-3-en-1-ol hydrochloride
• Synonyms: (S)-2-Amino-but-3-en-1-ol hydrochloride

Database IDs

• CAS Number: 219803-57-3

CALCULATED PROPERTIES

• Acid pKa: 15.085574
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.4839005
• LogD (pH = 7.4): -2.3670812
• Log P: -0.524544
• Molar Refractivity: 25.044 cm^3
• Polarizability: 10.001002 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%