(3S)-3-phenylpyrrolidine hydrochloride

• ChemBase ID: 800330
• Molecular Formular: C10H14ClN
• Molecular Mass: 183.67786
• Monoisotopic Mass: 183.08147713
• SMILES: Cl.N1C[C@@H](CC1)c1ccccc1
• Canonical SMILES: C1NC[C@@H](C1)c1ccccc1.Cl
• InChI: InChI=1S/C10H13N.ClH/c1-2-4-9(5-3-1)10-6-7-11-8-10;/h1-5,10-11H,6-8H2;1H/t10-;/m1./s1
• InChIKey: DNSSGEPIODMCQR-HNCPQSOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-phenylpyrrolidine hydrochloride
• IUPAC Traditional name: (3S)-3-phenylpyrrolidine hydrochloride
• Synonyms: (S)-3-Phenyl-pyrrolidine hydrochloride

Database IDs

• CAS Number: 1094670-20-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.5278814
• LogD (pH = 7.4): -1.369493
• Log P: 1.7116958
• Molar Refractivity: 46.801 cm^3
• Polarizability: 18.46428 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%