(5-amino-1,3-benzoxazol-2-yl)methanol

• ChemBase ID: 237333
• Molecular Formular: C8H8N2O2
• Molecular Mass: 164.16132
• Monoisotopic Mass: 164.05857751
• SMILES: n1c2c(oc1CO)ccc(c2)N
• Canonical SMILES: OCc1nc2c(o1)ccc(c2)N
• InChI: InChI=1S/C8H8N2O2/c9-5-1-2-7-6(3-5)10-8(4-11)12-7/h1-3,11H,4,9H2
• InChIKey: PNNGBIVMJCCRHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-amino-1,3-benzoxazol-2-yl)methanol
• IUPAC Traditional name: (5-amino-1,3-benzoxazol-2-yl)methanol
• Synonyms: (5-amino-1,3-benzoxazol-2-yl)methanol

Database IDs

• MDL Number: MFCD11857355
• PubChem SID: 164293243
• PubChem CID: 59138761

CALCULATED PROPERTIES

• Acid pKa: 13.083828
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.20393685
• LogD (pH = 7.4): -0.2032535
• Log P: -0.20324387
• Molar Refractivity: 43.5664 cm^3
• Polarizability: 17.414606 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): -0.175

Product Information

• Purity: 95%