4,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-3-amine

• ChemBase ID: 22241
• Molecular Formular: C8H9N3O
• Molecular Mass: 163.17656
• Monoisotopic Mass: 163.07456192
• SMILES: Nc1c2c(nc(cc2C)C)on1
• Canonical SMILES: Cc1cc(C)c2c(n1)onc2N
• InChI: InChI=1S/C8H9N3O/c1-4-3-5(2)10-8-6(4)7(9)11-12-8/h3H,1-2H3,(H2,9,11)
• InChIKey: DYMSNXTUZQZFSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-3-amine
• IUPAC Traditional name: 4,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-3-amine
• Synonyms: 4,6-Dimethylisoxazolo[5,4-b]pyridin-3-amine; 3-Amino-4,6-dimethylisoxazolo[5,4-b]pyridine; 4,6-Dimethylisoxazolo[5,4-b]pyridin-3-ylamine; 3-氨基-4,6-二甲基异噁唑[5,4-b]吡啶

Database IDs

• CAS Number: 916792-12-6
• MDL Number: MFCD08060940
• PubChem SID: 160985548
• PubChem CID: 24208795

CALCULATED PROPERTIES

• Acid pKa: 16.390842
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9167585
• LogD (pH = 7.4): 0.91678154
• Log P: 0.91678184
• Molar Refractivity: 46.27 cm^3
• Polarizability: 16.937761 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-159°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%