{4-methyl-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-7-yl}methanol

• ChemBase ID: 76022
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: O1c2c(ncc(c2)CO)N(CC1)C
• Canonical SMILES: OCc1cnc2c(c1)OCCN2C
• InChI: InChI=1S/C9H12N2O2/c1-11-2-3-13-8-4-7(6-12)5-10-9(8)11/h4-5,12H,2-3,6H2,1H3
• InChIKey: PPBFQXGUORHMBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-methyl-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-7-yl}methanol
• IUPAC Traditional name: {4-methyl-2H,3H-pyrido[3,2-b][1,4]oxazin-7-yl}methanol
• Synonyms: (4-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)methanol; (4-Methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)methanol; 3,4-Dihydro-7-(hydroxymethyl)-4-methyl-2H-pyrido[3,2-b][1,4]oxazine

Database IDs

• CAS Number: 921938-81-0
• MDL Number: MFCD09817507
• PubChem SID: 162040940
• PubChem CID: 24229648

CALCULATED PROPERTIES

• Acid pKa: 14.768405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.042011283
• LogD (pH = 7.4): 0.35279265
• Log P: 0.3615288
• Molar Refractivity: 49.9533 cm^3
• Polarizability: 18.51844 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79.5-83.5°C

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 97%