2-chloro-N-cyclopropylpyrimidin-4-amine

• ChemBase ID: 144405
• Molecular Formular: C7H8ClN3
• Molecular Mass: 169.61152
• Monoisotopic Mass: 169.04067495
• SMILES: c1cnc(nc1NC1CC1)Cl
• Canonical SMILES: Clc1nccc(n1)NC1CC1
• InChI: InChI=1S/C7H8ClN3/c8-7-9-4-3-6(11-7)10-5-1-2-5/h3-5H,1-2H2,(H,9,10,11)
• InChIKey: GMKDIJOOBWRXFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-cyclopropylpyrimidin-4-amine
• IUPAC Traditional name: 2-chloro-N-cyclopropylpyrimidin-4-amine
• Synonyms: 2-Chloro-N-cyclopropyl-4-pyrimidinamine; 2-Chloro-4-(cyclopropylamino)pyrimidine

Database IDs

• CAS Number: 945895-52-3
• MDL Number: MFCD09756900
• PubChem SID: 162238620
• PubChem CID: 22309651

CALCULATED PROPERTIES

• Acid pKa: 19.373737
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4904834
• LogD (pH = 7.4): 1.4910784
• Log P: 1.491086
• Molar Refractivity: 45.9394 cm^3
• Polarizability: 16.504124 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-130 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C7H8ClN3

DETAILS

Sigma Aldrich - 732095

Packaging
1 g in glass bottle