3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-3-ylmethanamine

• ChemBase ID: 282245
• Molecular Formular: C8H14N2O
• Molecular Mass: 154.20956
• Monoisotopic Mass: 154.11061308
• SMILES: N1=C(C2C(O1)CCCC2)CN
• Canonical SMILES: NCC1=NOC2C1CCCC2
• InChI: InChI=1S/C8H14N2O/c9-5-7-6-3-1-2-4-8(6)11-10-7/h6,8H,1-5,9H2
• InChIKey: QZHUHFDCTMNRDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-3-ylmethanamine
• IUPAC Traditional name: 3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-3-ylmethanamine
• Synonyms: 3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-3-ylmethanamine

Database IDs

• MDL Number: MFCD17480520
• PubChem SID: 180667776
• PubChem CID: 50989755

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8814816
• LogD (pH = 7.4): -0.45145115
• Log P: 0.9708587
• Molar Refractivity: 42.3149 cm^3
• Polarizability: 16.954247 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.752

Product Information

• Purity: 95%