2-chloropyrimidine-4,5-diamine

• ChemBase ID: 78185
• Molecular Formular: C4H5ClN4
• Molecular Mass: 144.5623
• Monoisotopic Mass: 144.02027386
• SMILES: n1c(nc(c(c1)N)N)Cl
• Canonical SMILES: Clc1ncc(c(n1)N)N
• InChI: InChI=1S/C4H5ClN4/c5-4-8-1-2(6)3(7)9-4/h1H,6H2,(H2,7,8,9)
• InChIKey: QDUJVEOOSNUDDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloropyrimidine-4,5-diamine
• IUPAC Traditional name: 2-chloropyrimidine-4,5-diamine
• Synonyms: 2-CHLORO-4,5-DIAMINOPYRIMIDINE; 2-Chloro-4,5-diaminopyrimidine; 2-Chloropyrimidine-4,5-diamine; 2-Chloro-pyrimidine-4,5-diamine

Database IDs

• CAS Number: 14631-08-4
• MDL Number: MFCD00047355
• PubChem SID: 162042998
• PubChem CID: 84565

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.1060639
• LogD (pH = 7.4): -0.105120614
• Log P: -0.105108574
• Molar Refractivity: 37.9352 cm^3
• Polarizability: 12.89882 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.453

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%