(3-amino-1-benzylpyrrolidin-3-yl)methanol

• ChemBase ID: 52617
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: C1CN(CC1(CO)N)Cc1ccccc1
• Canonical SMILES: OCC1(N)CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C12H18N2O/c13-12(10-15)6-7-14(9-12)8-11-4-2-1-3-5-11/h1-5,15H,6-10,13H2
• InChIKey: JTBHAUAMGKMSLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-amino-1-benzylpyrrolidin-3-yl)methanol
• IUPAC Traditional name: (3-amino-1-benzylpyrrolidin-3-yl)methanol
• Synonyms: (3-Amino-1-benzylpyrrolidin-3-yl)methanol

Database IDs

• CAS Number: 475469-13-7
• MDL Number: MFCD06410560
• PubChem SID: 162057380
• PubChem CID: 11074561

CALCULATED PROPERTIES

• Acid pKa: 14.742822
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.9767625
• LogD (pH = 7.4): -1.8008597
• Log P: 0.29952735
• Molar Refractivity: 61.299 cm^3
• Polarizability: 24.331333 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%