2-[(6-chloropyrimidin-4-yl)(methyl)amino]ethan-1-ol

• ChemBase ID: 48344
• Molecular Formular: C7H10ClN3O
• Molecular Mass: 187.6268
• Monoisotopic Mass: 187.05123964
• SMILES: c1(cc(ncn1)Cl)N(CCO)C
• Canonical SMILES: CN(c1cc(Cl)ncn1)CCO
• InChI: InChI=1S/C7H10ClN3O/c1-11(2-3-12)7-4-6(8)9-5-10-7/h4-5,12H,2-3H2,1H3
• InChIKey: ONSLRCHIGIKQDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-chloropyrimidin-4-yl)(methyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(6-chloropyrimidin-4-yl)(methyl)amino]ethanol
• Synonyms: 2-[(6-Chloro-4-pyrimidinyl)(methyl)amino]-1-ethanol

Database IDs

• MDL Number: MFCD13561815
• PubChem SID: 162053107
• PubChem CID: 22244137

CALCULATED PROPERTIES

• Acid pKa: 15.577176
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.885377
• LogD (pH = 7.4): 0.8863443
• Log P: 0.8863567
• Molar Refractivity: 49.6228 cm^3
• Polarizability: 17.826025 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false