(3S,4R)-4-phenylpyrrolidin-3-amine

• ChemBase ID: 802321
• Molecular Formular: C10H14N2
• Molecular Mass: 162.23156
• Monoisotopic Mass: 162.11569846
• SMILES: N1C[C@H]([C@@H](C1)c1ccccc1)N
• Canonical SMILES: N[C@@H]1CNC[C@H]1c1ccccc1
• InChI: InChI=1S/C10H14N2/c11-10-7-12-6-9(10)8-4-2-1-3-5-8/h1-5,9-10,12H,6-7,11H2/t9-,10+/m0/s1
• InChIKey: STVJPRMSEZRNNG-VHSXEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-phenylpyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-4-phenylpyrrolidin-3-amine
• Synonyms: (3S,4R)-4-PHENYLPYRROLIDIN-3-AMINE

Database IDs

• CAS Number: 116169-51-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.146389
• LogD (pH = 7.4): -2.4210973
• Log P: 0.5714671
• Molar Refractivity: 49.7212 cm^3
• Polarizability: 19.979166 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%