4-chloro-6-(propan-2-yl)pyrimidin-2-amine

• ChemBase ID: 11743
• Molecular Formular: C7H10ClN3
• Molecular Mass: 171.6274
• Monoisotopic Mass: 171.05632502
• SMILES: c1(nc(cc(n1)C(C)C)Cl)N
• Canonical SMILES: Clc1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C7H10ClN3/c1-4(2)5-3-6(8)11-7(9)10-5/h3-4H,1-2H3,(H2,9,10,11)
• InChIKey: SPMMDFHRMVXLLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(propan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-chloro-6-isopropylpyrimidin-2-amine
• Synonyms: 4-Chloro-6-isopropylpyrimidin-2-amine; 4-Chloro-6-isopropyl-2-pyrimidinamine; 2-Amino-4-chloro-6-isopropylpyrimidine; 2-Amino-4-chloro-6-isopropylpyrimidine; 2-氨基-4-氯-6-异丙基嘧啶

Database IDs

• CAS Number: 73576-33-7
• MDL Number: MFCD03840198
• PubChem SID: 160975050
• PubChem CID: 2773619

CALCULATED PROPERTIES

• Acid pKa: 16.317314
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.089866
• LogD (pH = 7.4): 2.0985973
• Log P: 2.0987096
• Molar Refractivity: 47.0277 cm^3
• Polarizability: 17.086548 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-100°C; 98-101°C

Safety Information

• Storage Warning: IRRITANT; 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%