5-(4-chlorophenyl)pyrimidin-4-amine

• ChemBase ID: 91898
• Molecular Formular: C10H8ClN3
• Molecular Mass: 205.64362
• Monoisotopic Mass: 205.04067495
• SMILES: n1cncc(c1N)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1cncnc1N
• InChI: InChI=1S/C10H8ClN3/c11-8-3-1-7(2-4-8)9-5-13-6-14-10(9)12/h1-6H,(H2,12,13,14)
• InChIKey: KGDRSRGXGBIWDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)pyrimidin-4-amine
• IUPAC Traditional name: 5-(4-chlorophenyl)pyrimidin-4-amine
• Synonyms: 5-(4-Chlorophenyl)pyrimidin-4-amine; 1-(4-Aminopyrimidin-5-yl)-4-chlorobenzene; 4-Amino-5-(4-chlorophenyl)pyrimidine 95%; 5-(4-chlorophenyl)pyrimidin-4-amine

Database IDs

• CAS Number: 35202-25-6
• MDL Number: MFCD00238992
• PubChem SID: 162078596
• PubChem CID: 2735804

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8824745
• LogD (pH = 7.4): 2.0636086
• Log P: 2.0665371
• Molar Refractivity: 57.6772 cm^3
• Polarizability: 22.485926 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195-197°C; 205 - 207°C
• Hydrophobicity(logP): 2.286

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 90%; 95%