6-amino-1,3-benzoxazole-2-thiol

• ChemBase ID: 237086
• Molecular Formular: C7H6N2OS
• Molecular Mass: 166.20034
• Monoisotopic Mass: 166.02008382
• SMILES: n1c(oc2c1ccc(c2)N)S
• Canonical SMILES: Nc1ccc2c(c1)oc(n2)S
• InChI: InChI=1S/C7H6N2OS/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,8H2,(H,9,11)
• InChIKey: SARIJQZTDPNQMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1,3-benzoxazole-2-thiol
• IUPAC Traditional name: 6-amino-1,3-benzoxazole-2-thiol
• Synonyms: 6-amino-1,3-benzoxazole-2-thiol; 6-AMINO-BENZOOXAZOLE-2-THIOL

Database IDs

• CAS Number: 4694-92-2
• MDL Number: MFCD08689611
• PubChem SID: 164292996
• PubChem CID: 13627345

CALCULATED PROPERTIES

• Acid pKa: 7.2385755
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2605212
• LogD (pH = 7.4): 0.9021932
• Log P: 1.2683966
• Molar Refractivity: 44.9066 cm^3
• Polarizability: 18.033386 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 1.706

Product Information

• Purity: 95%; 98%