5-chloropyrimidin-4-amine

• ChemBase ID: 67067
• Molecular Formular: C4H4ClN3
• Molecular Mass: 129.54766
• Monoisotopic Mass: 129.00937482
• SMILES: c1nc(c(cn1)Cl)N
• Canonical SMILES: Clc1cncnc1N
• InChI: InChI=1S/C4H4ClN3/c5-3-1-7-2-8-4(3)6/h1-2H,(H2,6,7,8)
• InChIKey: LQNBBHICRUONJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloropyrimidin-4-amine
• IUPAC Traditional name: 5-chloropyrimidin-4-amine
• Synonyms: 4-Amino-5-chloropyrimidine

Database IDs

• CAS Number: 101257-82-3
• MDL Number: MFCD00233964
• PubChem SID: 162032803
• PubChem CID: 22640050

CALCULATED PROPERTIES

• Acid pKa: 19.009398
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3671991
• LogD (pH = 7.4): 0.4186122
• Log P: 0.4193117
• Molar Refractivity: 32.541 cm^3
• Polarizability: 11.650593 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%