6-chloropyrimidine-4,5-diamine

• ChemBase ID: 65753
• Molecular Formular: C4H5ClN4
• Molecular Mass: 144.5623
• Monoisotopic Mass: 144.02027386
• SMILES: c1(c(c(ncn1)N)N)Cl
• Canonical SMILES: Nc1c(N)ncnc1Cl
• InChI: InChI=1S/C4H5ClN4/c5-3-2(6)4(7)9-1-8-3/h1H,6H2,(H2,7,8,9)
• InChIKey: VNSFICAUILKARD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloropyrimidine-4,5-diamine
• IUPAC Traditional name: 6-chloropyrimidine-4,5-diamine
• Synonyms: 4-Amino-6-chloropyrimidin-5-ylamine; 6-Chloro-pyrimidine-4,5-diamine; 4-Chloropyrimidine-5,6-diamine; 5,6-Diamino-4-chloropyrimidine; 6-Chloropyrimidine-4,5-diamine; NSC 36907; 6-Chloro-4,5-pyrimidinediamine; 4,5-Diamino-6-chloropyrimidine; 6-Chloro-4,5-diaminopyrimidine; 6-CHLOROPYRIMIDINE-4,5-DIAMINE

Database IDs

• CAS Number: 4316-98-7
• MDL Number: MFCD00023270
• PubChem SID: 162031492
• PubChem CID: 78010

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.19192447
• LogD (pH = 7.4): -0.18946847
• Log P: -0.18943706
• Molar Refractivity: 38.3027 cm^3
• Polarizability: 12.856253 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 337°C
• Density: 1.565
• Partition Coefficient: -0.416

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%

DETAILS

Toronto Research Chemicals - D416275

A chlorinated diaminopyrimidine used in the preparation of various bioactive choloropurine derivatives.

REFERENCES

• Suresh, M. et al.: Org. Chem. Ind. J., 6, 160 (2010)