[(1R,5S,6R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol

• ChemBase ID: 51322
• Molecular Formular: C13H17NO
• Molecular Mass: 203.28018
• Monoisotopic Mass: 203.13101417
• SMILES: [C@@H]12[C@@H]([C@H]1CO)CN(C2)Cc1ccccc1
• Canonical SMILES: OC[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C13H17NO/c15-9-13-11-7-14(8-12(11)13)6-10-4-2-1-3-5-10/h1-5,11-13,15H,6-9H2/t11-,12+,13+
• InChIKey: NMJRXNUMGKZPHG-ITGUQSILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,5S,6R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol
• IUPAC Traditional name: [(1R,5S,6R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol
• Synonyms: [(1R,5S,6R)-3-Benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol; [(1R,5S,6R)-3-Aza-3-benzylbicyclo[3.1.0]hex-6-yl]methanol; (1R,5S,6R)-3-Aza-3-benzyl-6-(hydroxymethyl)bicyclo[3.1.0]hexane 95+%

Database IDs

• CAS Number: 134575-07-8
• MDL Number: MFCD16140332
• PubChem SID: 162056085
• PubChem CID: 11571990

CALCULATED PROPERTIES

• Acid pKa: 15.448488
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1972964
• LogD (pH = 7.4): -0.6778818
• Log P: 1.0703853
• Molar Refractivity: 61.082 cm^3
• Polarizability: 23.917534 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%