(2-amino-4,6-dichloropyrimidin-5-yl)methanol

• ChemBase ID: 61840
• Molecular Formular: C5H5Cl2N3O
• Molecular Mass: 194.0187
• Monoisotopic Mass: 192.98096716
• SMILES: n1c(nc(c(c1Cl)CO)Cl)N
• Canonical SMILES: OCc1c(Cl)nc(nc1Cl)N
• InChI: InChI=1S/C5H5Cl2N3O/c6-3-2(1-11)4(7)10-5(8)9-3/h11H,1H2,(H2,8,9,10)
• InChIKey: KNCSWCBPUXNVMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-amino-4,6-dichloropyrimidin-5-yl)methanol
• IUPAC Traditional name: (2-amino-4,6-dichloropyrimidin-5-yl)methanol
• Synonyms: (2-Amino-4,6-dichloropyrimidin-5-yl)methanol

Database IDs

• CAS Number: 850554-81-3
• MDL Number: MFCD12756208
• PubChem SID: 162027579
• PubChem CID: 66545193

CALCULATED PROPERTIES

• Acid pKa: 13.986295
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.78068525
• LogD (pH = 7.4): 0.7806893
• Log P: 0.7806895
• Molar Refractivity: 45.9168 cm^3
• Polarizability: 16.235346 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >200 dec °C; >200°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%