4-chloro-6-(1H-pyrazol-1-yl)pyrimidin-2-amine

• ChemBase ID: 237613
• Molecular Formular: C7H6ClN5
• Molecular Mass: 195.60904
• Monoisotopic Mass: 195.0311729
• SMILES: n1c(n2nccc2)cc(nc1N)Cl
• Canonical SMILES: Clc1nc(N)nc(c1)n1cccn1
• InChI: InChI=1S/C7H6ClN5/c8-5-4-6(12-7(9)11-5)13-3-1-2-10-13/h1-4H,(H2,9,11,12)
• InChIKey: IOQBTFLEBCELGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(1H-pyrazol-1-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-chloro-6-(pyrazol-1-yl)pyrimidin-2-amine
• Synonyms: 4-chloro-6-(1H-pyrazol-1-yl)pyrimidin-2-amine

Database IDs

• MDL Number: MFCD15201700
• PubChem SID: 164293523
• PubChem CID: 14157474

CALCULATED PROPERTIES

• Acid pKa: 16.120945
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4009963
• LogD (pH = 7.4): 1.4040543
• Log P: 1.4040934
• Molar Refractivity: 51.91 cm^3
• Polarizability: 18.104214 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.893

Product Information

• Purity: 95%