4,6-dichloropyrimidin-2-amine

• ChemBase ID: 15093
• Molecular Formular: C4H3Cl2N3
• Molecular Mass: 163.99272
• Monoisotopic Mass: 162.97040247
• SMILES: n1c(nc(cc1Cl)Cl)N
• Canonical SMILES: Clc1cc(Cl)nc(n1)N
• InChI: InChI=1S/C4H3Cl2N3/c5-2-1-3(6)9-4(7)8-2/h1H,(H2,7,8,9)
• InChIKey: JPZOAVGMSDSWSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloropyrimidin-2-amine
• IUPAC Traditional name: 4,6-dichloropyrimidin-2-amine
• Synonyms: 2-Amino-4,6-dichloropyrimidine; 4,6-Dichloropyrimidin-2-amine; 4,6-Dichloro-2-pyrimidinamine; 2-Amino-4,6-dichloropyrimidine; 2-氨基-4,6-二氯嘧啶

Database IDs

• CAS Number: 56-05-3
• EC Number: 200-253-9
• MDL Number: MFCD00006090
• Beilstein Number: 118454
• PubChem SID: 160978400; 24890919; 24846101
• PubChem CID: 65522

CALCULATED PROPERTIES

• Acid pKa: 15.764706
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5480311
• LogD (pH = 7.4): 1.5480391
• Log P: 1.5480392
• Molar Refractivity: 39.1009 cm^3
• Polarizability: 13.7169485 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218-222°C; 219-222 °C(lit.); 220-223 °C
• Boiling Point: 219-222°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: UV6260485
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: true; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC); 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C4H3Cl2N3

DETAILS

MP Biomedicals - 05215470

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A48601

Packaging
10, 100 g in poly bottle