1,2-benzoxazol-3-amine

• ChemBase ID: 35327
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: n1c(c2c(o1)cccc2)N
• Canonical SMILES: Nc1noc2c1cccc2
• InChI: InChI=1S/C7H6N2O/c8-7-5-3-1-2-4-6(5)10-9-7/h1-4H,(H2,8,9)
• InChIKey: NLMVYUBGWZWUGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-benzoxazol-3-amine
• IUPAC Traditional name: 1,2-benzoxazol-3-amine
• Synonyms: 1,2-Benzisoxazol-3-amine; 1,2-Benzisoxazol-3-amine; Benzo[d]isoxazol-3-amine; 3-Amino-1,2-benzisoxazole 97%; Benzo[d]isoxazol-3-ylamine; 1,2-Benzoisoxazol-3-amine; 3-amino-1,2-benzisoxazole

Database IDs

• CAS Number: 36216-80-5
• MDL Number: MFCD03407353
• PubChem SID: 160998634
• PubChem CID: 2779749

CALCULATED PROPERTIES

• Acid pKa: 16.7324
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1221902
• LogD (pH = 7.4): 1.1222005
• Log P: 1.1222007
• Molar Refractivity: 38.8416 cm^3
• Polarizability: 14.963824 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C; 110-112°C
• Partition Coefficient: 1.368
• Hydrophobicity(logP): 1.153

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%