2,4-dichloropyrimidin-5-amine

• ChemBase ID: 68049
• Molecular Formular: C4H3Cl2N3
• Molecular Mass: 163.99272
• Monoisotopic Mass: 162.97040247
• SMILES: c1(nc(c(cn1)N)Cl)Cl
• Canonical SMILES: Clc1ncc(c(n1)Cl)N
• InChI: InChI=1S/C4H3Cl2N3/c5-3-2(7)1-8-4(6)9-3/h1H,7H2
• InChIKey: RINHVELYMZLXIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloropyrimidin-5-amine
• IUPAC Traditional name: 2,4-dichloropyrimidin-5-amine
• Synonyms: 5-Amino-2,4-dichloropyrimidine; 5-Amino-2,4-dichloropyrimidine; 2,4-Dichloro-5-pyrimidinamine; NSC 86381; 2,4-Dichloro-5-aminopyrimidine; 5-氨基-2,4-二氯嘧啶

Database IDs

• CAS Number: 5177-27-5
• MDL Number: MFCD05662684
• PubChem SID: 162033781
• PubChem CID: 257797

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.95358163
• LogD (pH = 7.4): 0.9535817
• Log P: 0.9535817
• Molar Refractivity: 38.7874 cm^3
• Polarizability: 13.766048 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Brown Solid
• Melting Point: 108-112°C; 118-123 °C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41; 36/37/38
• Safety Statements: 26-37; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H317-H318; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P301 + P310-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C4H3Cl2N3

DETAILS

Sigma Aldrich - 731919

Packaging
1 g in glass bottle

Toronto Research Chemicals - A604720

A pyrimidinamine derivative as Plk1 inhibitors.

REFERENCES

• O'Brien, D.E., et al.: J. Med. Chem., 9, 121 (1966)