6-chloro-4-N,4-N-dimethylpyrimidine-4,5-diamine

• ChemBase ID: 11709
• Molecular Formular: C6H9ClN4
• Molecular Mass: 172.61546
• Monoisotopic Mass: 172.05157399
• SMILES: c1(c(ncnc1Cl)N(C)C)N
• Canonical SMILES: CN(c1ncnc(c1N)Cl)C
• InChI: InChI=1S/C6H9ClN4/c1-11(2)6-4(8)5(7)9-3-10-6/h3H,8H2,1-2H3
• InChIKey: RFKXBMROGCCOFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-N,4-N-dimethylpyrimidine-4,5-diamine
• IUPAC Traditional name: 6-chloro-4-N,4-N-dimethylpyrimidine-4,5-diamine
• Synonyms: 6-Chloro-N*4*,N*4*-dimethyl-pyrimidine-4,5-diamine; 6-Chloro-N'4',N'4'-dimethyl-pyrimidine-4,5-diamine; 6-chloro-4-N,4-N-dimethylpyrimidine-4,5-diamine

Database IDs

• CAS Number: 130623-81-3
• MDL Number: MFCD03701725
• PubChem SID: 160975016
• PubChem CID: 768955

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7462599
• LogD (pH = 7.4): 0.7475167
• Log P: 0.7475327
• Molar Refractivity: 48.0309 cm^3
• Polarizability: 16.496307 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Partition Coefficient: 0.171
• Hydrophobicity(logP): 1.339

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%