(2S)-1-phenylbut-3-en-2-amine hydrochloride

• ChemBase ID: 797923
• Molecular Formular: C10H14ClN
• Molecular Mass: 183.67786
• Monoisotopic Mass: 183.08147713
• SMILES: Cl.C([C@@H](C=C)N)c1ccccc1
• Canonical SMILES: C=C[C@H](Cc1ccccc1)N.Cl
• InChI: InChI=1S/C10H13N.ClH/c1-2-10(11)8-9-6-4-3-5-7-9;/h2-7,10H,1,8,11H2;1H/t10-;/m1./s1
• InChIKey: GMQARJHXPFBJRD-HNCPQSOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-phenylbut-3-en-2-amine hydrochloride
• IUPAC Traditional name: (2S)-1-phenylbut-3-en-2-amine hydrochloride
• Synonyms: (S)-1-phenylbut-3-en-2-amine hydrochloride

Database IDs

• CAS Number: 1448-55-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.80767596
• LogD (pH = 7.4): 0.14355338
• Log P: 2.1786923
• Molar Refractivity: 48.1193 cm^3
• Polarizability: 18.983616 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%