3-[(1R)-1-aminoethyl]benzonitrile hydrochloride

• ChemBase ID: 289235
• Molecular Formular: C9H11ClN2
• Molecular Mass: 182.65004
• Monoisotopic Mass: 182.06107604
• SMILES: N#Cc1cccc([C@H](N)C)c1.Cl
• Canonical SMILES: N#Cc1cccc(c1)[C@H](N)C.Cl
• InChI: InChI=1S/C9H10N2.ClH/c1-7(11)9-4-2-3-8(5-9)6-10;/h2-5,7H,11H2,1H3;1H/t7-;/m1./s1
• InChIKey: UMKDPZGKJZQZAY-OGFXRTJISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1R)-1-aminoethyl]benzonitrile hydrochloride
• IUPAC Traditional name: 3-[(1R)-1-aminoethyl]benzonitrile hydrochloride
• Synonyms: (R)-3-(1-Aminoethyl)benzonitrile hydrochloride

Database IDs

• CAS Number: 1286693-23-9
• PubChem SID: 180674766
• PubChem CID: 45072323

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6222214
• LogD (pH = 7.4): -0.73436445
• Log P: 1.3716855
• Molar Refractivity: 44.6718 cm^3
• Polarizability: 17.384668 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%