6-chloropyrimidin-4-amine

• ChemBase ID: 11707
• Molecular Formular: C4H4ClN3
• Molecular Mass: 129.54766
• Monoisotopic Mass: 129.00937482
• SMILES: n1c(cc(nc1)Cl)N
• Canonical SMILES: Nc1ncnc(c1)Cl
• InChI: InChI=1S/C4H4ClN3/c5-3-1-4(6)8-2-7-3/h1-2H,(H2,6,7,8)
• InChIKey: DUKKRSPKJMHASP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloropyrimidin-4-amine
• IUPAC Traditional name: 6-chloropyrimidin-4-amine
• Synonyms: 6-Chloropyrimidin-4-ylamine; 6-Chloropyrimidin-4-amine; 4-Amino-6-chloropyrimidine; 6-Amino-4-chloropyrimidine; 4-Amino-6-chloropyrimidine; 6-Chloro-pyrimidin-4-ylamine; 6-Amino-4-chloropyrimidine; 6-Chloro-4-pyrimidinamine; NSC 42134; 6-chloropyrimidin-4-amine; 4-氨基-6-氯嘧啶

Database IDs

• CAS Number: 5305-59-9
• MDL Number: MFCD00053576
• PubChem SID: 160975014
• PubChem CID: 238012

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.63737667
• LogD (pH = 7.4): 0.63946223
• Log P: 0.6394889
• Molar Refractivity: 33.6023 cm^3
• Polarizability: 11.6806755 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Pale Yellow Solid
• Melting Point: 196 - 198°C; 205-207°C; 212-216 °C; 213-215°C; 214-219 °C
• Partition Coefficient: 0.297
• Hydrophobicity(logP): 0.435

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36/37; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

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

DETAILS

Sigma Aldrich - 735272

Packaging
1 g in glass bottle

REFERENCES

• Das, J., et al.: J. Med. Chemistry., 49, 6819 (2006)
• Sisko, J., et al.: Bioorg. Med. Chem. Lett., 16, 1146 (2006)