2-amino-7-(chloromethyl)-4,8-dihydropteridin-4-one hydrochloride

• ChemBase ID: 159815
• Molecular Formular: C7H7Cl2N5O
• Molecular Mass: 248.06938
• Monoisotopic Mass: 247.00276523
• SMILES: n1c(nc2c(c1=O)ncc([nH]2)CCl)N.Cl
• Canonical SMILES: ClCc1cnc2c([nH]1)nc(nc2=O)N.Cl
• InChI: InChI=1S/C7H6ClN5O.ClH/c8-1-3-2-10-4-5(11-3)12-7(9)13-6(4)14;/h2H,1H2,(H3,9,11,12,13,14);1H
• InChIKey: DSISOHBGHHHPFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7-(chloromethyl)-4,8-dihydropteridin-4-one hydrochloride
• IUPAC Traditional name: 2-amino-7-(chloromethyl)-8H-pteridin-4-one hydrochloride
• Synonyms: 2-Amino-7-(chloromethyl)pteridin-4(1H)-one Hydrochloride

Database IDs

• PubChem SID: 162253950
• PubChem CID: 71313149

CALCULATED PROPERTIES

• Acid pKa: 8.480109
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6348955
• LogD (pH = 7.4): -0.66594046
• Log P: -0.6344332
• Molar Refractivity: 50.4808 cm^3
• Polarizability: 18.450487 Å^3
• Polar Surface Area: 92.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A603350

2-Amino-7-(chloromethyl)pteridin-4(1H)-one is the impurity F of Folic acid (F680300) as per EP monograph.