4-chloro-6-methoxypyrimidin-5-amine

• ChemBase ID: 13520
• Molecular Formular: C5H6ClN3O
• Molecular Mass: 159.57364
• Monoisotopic Mass: 159.01993951
• SMILES: c1(c(ncnc1OC)Cl)N
• Canonical SMILES: COc1ncnc(c1N)Cl
• InChI: InChI=1S/C5H6ClN3O/c1-10-5-3(7)4(6)8-2-9-5/h2H,7H2,1H3
• InChIKey: SDMMBMBLFCTDIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methoxypyrimidin-5-amine
• IUPAC Traditional name: 4-chloro-6-methoxypyrimidin-5-amine
• Synonyms: 4-chloro-6-methoxypyrimidin-5-amine; 4-Chloro-6-methoxy-pyrimidin-5-ylamine; 4-Chloro-6-methoxypyrimidin-5-amine; 5-Amino-4-chloro-6-methoxypyrimidine

Database IDs

• CAS Number: 15846-19-2
• MDL Number: MFCD01646119
• PubChem SID: 160976827
• PubChem CID: 817701

CALCULATED PROPERTIES

• Acid pKa: 18.54465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.48181036
• LogD (pH = 7.4): 0.4818175
• Log P: 0.48181763
• Molar Refractivity: 40.0655 cm^3
• Polarizability: 14.254861 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): 1.368

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%