2-chloropyrimidin-5-amine

• ChemBase ID: 64555
• Molecular Formular: C4H4ClN3
• Molecular Mass: 129.54766
• Monoisotopic Mass: 129.00937482
• SMILES: c1(ncc(cn1)N)Cl
• Canonical SMILES: Nc1cnc(nc1)Cl
• InChI: InChI=1S/C4H4ClN3/c5-4-7-1-3(6)2-8-4/h1-2H,6H2
• InChIKey: DZBKIOJXVOECRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloropyrimidin-5-amine
• IUPAC Traditional name: 2-chloropyrimidin-5-amine
• Synonyms: 2-Chloropyrimidin-5-amine; 5-Amino-2-chloropyrimidine

Database IDs

• CAS Number: 56621-90-0
• MDL Number: MFCD06412560
• PubChem SID: 162030294
• PubChem CID: 12215993

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12935972
• LogD (pH = 7.4): 0.12935984
• Log P: 0.12935984
• Molar Refractivity: 32.9213 cm^3
• Polarizability: 11.731443 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%; 98%