4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine

• ChemBase ID: 114645
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: c12c(onc1CCCC2)N
• Canonical SMILES: Nc1onc2c1CCCC2
• InChI: InChI=1S/C7H10N2O/c8-7-5-3-1-2-4-6(5)9-10-7/h1-4,8H2
• InChIKey: CRGVRAUXLNRYKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine
• IUPAC Traditional name: 4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine
• Synonyms: 4,5,6,7-tetrahydro-2,1-benzisoxazol-3-amine; 4,5,6,7-tetrahydrobenzo[c]isoxazol-3-amine

Database IDs

• CAS Number: 13054-47-2
• MDL Number: MFCD06255135
• PubChem SID: 162099497
• PubChem CID: 3446560

CALCULATED PROPERTIES

• Acid pKa: 17.091934
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.92352647
• LogD (pH = 7.4): 0.92431635
• Log P: 0.9243264
• Molar Refractivity: 38.5121 cm^3
• Polarizability: 13.951876 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.899

Product Information

• Purity: 95+%; 98%