7-methyl-2H,3H,4H-pyrido[1,2-a]pyrimidin-3-ol hydrochloride

• ChemBase ID: 235735
• Molecular Formular: C9H13ClN2O
• Molecular Mass: 200.66532
• Monoisotopic Mass: 200.07164073
• SMILES: n12c(=NCC(C2)O)ccc(c1)C.Cl
• Canonical SMILES: Cc1cn2CC(O)CN=c2cc1.Cl
• InChI: InChI=1S/C9H12N2O.ClH/c1-7-2-3-9-10-4-8(12)6-11(9)5-7;/h2-3,5,8,12H,4,6H2,1H3;1H
• InChIKey: WDPCJEZZJHUBMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2H,3H,4H-pyrido[1,2-a]pyrimidin-3-ol hydrochloride
• IUPAC Traditional name: 7-methyl-2H,3H,4H-pyrido[1,2-a]pyrimidin-3-ol hydrochloride
• Synonyms: 7-methyl-2H,3H,4H-pyrido[1,2-a]pyrimidin-3-ol hydrochloride

Database IDs

• MDL Number: MFCD00591240
• PubChem SID: 164291645
• PubChem CID: 2838975

CALCULATED PROPERTIES

• Acid pKa: 14.211275
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3743622
• LogD (pH = 7.4): -1.1253723
• Log P: -0.074323066
• Molar Refractivity: 48.5693 cm^3
• Polarizability: 17.848812 Å^3
• Polar Surface Area: 35.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 1.066

Product Information

• Purity: 95%