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

• ChemBase ID: 114646
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: c12c(onc1CCC(C2)C)N
• Canonical SMILES: CC1CCc2c(C1)c(N)on2
• InChI: InChI=1S/C8H12N2O/c1-5-2-3-7-6(4-5)8(9)11-10-7/h5H,2-4,9H2,1H3
• InChIKey: IABXPHLYZUSVSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine
• IUPAC Traditional name: 5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine
• Synonyms: 5-Methyl-4,5,6,7-tetrahydro-2,1-benzisoxazol-3-amine

Database IDs

• MDL Number: MFCD08143670
• PubChem SID: 162099498
• PubChem CID: 16454030

CALCULATED PROPERTIES

• Acid pKa: 17.059782
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2105587
• LogD (pH = 7.4): 1.2113357
• Log P: 1.2113456
• Molar Refractivity: 43.0607 cm^3
• Polarizability: 15.783355 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.257

Product Information

• Purity: 95+%