3-azabicyclo[4.1.0]heptan-6-ol

• ChemBase ID: 284196
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: C12(C(C1)CNCC2)O
• Canonical SMILES: OC12CCNCC2C1
• InChI: InChI=1S/C6H11NO/c8-6-1-2-7-4-5(6)3-6/h5,7-8H,1-4H2
• InChIKey: YXNPVBNVXFDPHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-azabicyclo[4.1.0]heptan-6-ol
• IUPAC Traditional name: 3-azabicyclo[4.1.0]heptan-6-ol
• Synonyms: 3-azabicyclo[4.1.0]heptan-6-ol

Database IDs

• MDL Number: MFCD20502095
• PubChem SID: 180669727
• PubChem CID: 54595902

CALCULATED PROPERTIES

• Acid pKa: 14.750037
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.1454873
• LogD (pH = 7.4): -3.2336297
• Log P: -0.9452595
• Molar Refractivity: 30.9921 cm^3
• Polarizability: 12.470543 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.885

Product Information

• Purity: 95%