6-chloropyrimidine-2,4-diamine

• ChemBase ID: 79600
• Molecular Formular: C4H5ClN4
• Molecular Mass: 144.5623
• Monoisotopic Mass: 144.02027386
• SMILES: n1c(nc(cc1N)Cl)N
• Canonical SMILES: Nc1cc(Cl)nc(n1)N
• InChI: InChI=1S/C4H5ClN4/c5-2-1-3(6)9-4(7)8-2/h1H,(H4,6,7,8,9)
• InChIKey: QJIUMVUZDYPQRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloropyrimidine-2,4-diamine
• IUPAC Traditional name: 6-chloropyrimidine-2,4-diamine
• Synonyms: 6-Chloropyrimidine-2,4-diamine; 4-Chloro-2,6-diaminopyrimidine; 6-chloropyrimidine-2,4-diamine; 4-Chloro-2,6-diaminopyrimidine; 2,6-Diamino-4-chloropyrimidine; 4-Chloro-2,6-pyrimidinediamine; 2,4-Diamino-6-chloropyrimidine; 6-Chloro-pyrimidine-2,4-diyldiamine, 4-Chloro-2,6-diaminopyrimidine; NSC 8818; 6-Chloro-pyrimidine-2,4-diamine; 2,4-DIAMINO-6-CHLOROPYRIMIDINE; 4-氯-2,6-二氨基嘧啶; 2,6-二氨基-4-氯嘧啶; 4-氯-2,6-二氨基嘧啶

Database IDs

• CAS Number: 156-83-2
• EC Number: 205-863-9
• MDL Number: MFCD00006097
• Beilstein Number: 118455
• PubChem SID: 24892606; 162044363
• PubChem CID: 67432

CALCULATED PROPERTIES

• Acid pKa: 16.427282
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.27436975
• LogD (pH = 7.4): 0.4858375
• Log P: 0.48934895
• Molar Refractivity: 38.2487 cm^3
• Polarizability: 12.851467 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White Cyrstalline Solid
• Melting Point: 198-200°C; 199-202 °C; 199-202 °C(lit.); 199-202°C; 199-202°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: 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; 26-37
• TSCA Listed: 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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%; 98% (NT)
• Grade: purum
• Empirical Formula (Hill Notation): C4H5ClN4

DETAILS

MP Biomedicals - 05205691

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C33204

Packaging
25 g in poly bottle
5 g in glass bottle
Protocols & Applications
Melamine and Related Compounds in Dog Food Using GC-MS