(1R,5S,6R)-3-azabicyclo[3.1.0]hexan-6-ylmethanol

• ChemBase ID: 51878
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: [C@@H]12[C@@H]([C@H]1CO)CNC2
• Canonical SMILES: OC[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C6H11NO/c8-3-6-4-1-7-2-5(4)6/h4-8H,1-3H2/t4-,5+,6+
• InChIKey: YGYOQZPGFXHQMW-FMCRUOTFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-3-azabicyclo[3.1.0]hexan-6-ylmethanol
• IUPAC Traditional name: (1R,5S,6R)-3-azabicyclo[3.1.0]hexan-6-ylmethanol
• Synonyms: (1R,5S,6R)-3-Azabicyclo[3.1.0]hexan-6-ylmethanol

Database IDs

• CAS Number: 134575-13-6; 289037-48-5
• MDL Number: MFCD11099879
• PubChem SID: 162056641
• PubChem CID: 15713442

CALCULATED PROPERTIES

• Acid pKa: 15.448525
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.2757363
• LogD (pH = 7.4): -4.0675154
• Log P: -1.0371357
• Molar Refractivity: 31.1747 cm^3
• Polarizability: 12.470543 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C; 118 - 119 °C; 118-119°C
• Hydrophobicity(logP): -1.337

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%