2-chloropyrimidin-4-amine

• ChemBase ID: 32566
• Molecular Formular: C4H4ClN3
• Molecular Mass: 129.54766
• Monoisotopic Mass: 129.00937482
• SMILES: c1(nc(ccn1)N)Cl
• Canonical SMILES: Nc1ccnc(n1)Cl
• InChI: InChI=1S/C4H4ClN3/c5-4-7-2-1-3(6)8-4/h1-2H,(H2,6,7,8)
• InChIKey: LPBDZVNGCNTELM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloropyrimidin-4-amine
• IUPAC Traditional name: 2-chloropyrimidin-4-amine
• Synonyms: 4-Amino-2-chloropyrimidine; 2-chloropyrimidin-4-amine; 4-Amino-2-chloropyrimidine; 2-Chloropyrimidin-4-amine; 4-氨基-2-氯嘧啶

Database IDs

• CAS Number: 7461-50-9
• MDL Number: MFCD00194051
• PubChem SID: 160995873
• PubChem CID: 345752

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7229889
• LogD (pH = 7.4): 0.7238069
• Log P: 0.72381735
• Molar Refractivity: 33.2348 cm^3
• Polarizability: 11.738762 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white crystal
• Melting Point: 197-205 °C; 197-205°C
• Hydrophobicity(logP): 0.435

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT-HARMFUL
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C4H4ClN3

DETAILS

Sigma Aldrich - 679062

Packaging
1 g in glass bottle