(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-ylmethanamine

• ChemBase ID: 275116
• Molecular Formular: C7H13NO
• Molecular Mass: 127.18422
• Monoisotopic Mass: 127.09971404
• SMILES: O1[C@@H]2[C@H](C[C@H]1CC2)CN
• Canonical SMILES: NC[C@H]1C[C@@H]2O[C@H]1CC2
• InChI: InChI=1S/C7H13NO/c8-4-5-3-6-1-2-7(5)9-6/h5-7H,1-4,8H2/t5-,6-,7+/m1/s1
• InChIKey: HOGOLKHCHFSFKN-QYNIQEEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-ylmethanamine
• IUPAC Traditional name: (1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-ylmethanamine
• Synonyms: (1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-ylmethanamine

Database IDs

• MDL Number: MFCD18839094
• PubChem SID: 164331026
• PubChem CID: 12282093

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.103885
• LogD (pH = 7.4): -2.6437342
• Log P: -0.08135235
• Molar Refractivity: 35.3939 cm^3
• Polarizability: 14.382755 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.528

Product Information

• Purity: 95%