6-chloro-4-N,4-N-diethylpyrimidine-2,4-diamine

• ChemBase ID: 38378
• Molecular Formular: C8H13ClN4
• Molecular Mass: 200.66862
• Monoisotopic Mass: 200.08287412
• SMILES: c1(nc(cc(n1)Cl)N(CC)CC)N
• Canonical SMILES: CCN(c1cc(Cl)nc(n1)N)CC
• InChI: InChI=1S/C8H13ClN4/c1-3-13(4-2)7-5-6(9)11-8(10)12-7/h5H,3-4H2,1-2H3,(H2,10,11,12)
• InChIKey: JZPXSIGRVGTURL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-N,4-N-diethylpyrimidine-2,4-diamine
• IUPAC Traditional name: 6-chloro-4-N,4-N-diethylpyrimidine-2,4-diamine
• Synonyms: 2-Amino-6-chloro-4-(diethylamino)pyrimidine; 6-Chloro-N4,N4-diethylpyrimidine-2,4-diamine; 2-Amino-6-chloro-4-(diethylamino)pyrimidine; 6-chloro-N~4~,N~4~-diethyl-2,4-pyrimidinediamine; 2-氨基-6-氯-4-二乙氨基嘧啶

Database IDs

• CAS Number: 116895-09-1
• MDL Number: MFCD00664696
• PubChem SID: 161001685
• PubChem CID: 1484287

CALCULATED PROPERTIES

• Acid pKa: 16.378998
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0276399
• LogD (pH = 7.4): 2.1383193
• Log P: 2.1399348
• Molar Refractivity: 57.4741 cm^3
• Polarizability: 20.147943 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%