4-chloro-6-methylpyrimidin-2-amine

• ChemBase ID: 54940
• Molecular Formular: C5H6ClN3
• Molecular Mass: 143.57424
• Monoisotopic Mass: 143.02502489
• SMILES: c1(nc(cc(n1)C)Cl)N
• Canonical SMILES: Cc1cc(Cl)nc(n1)N
• InChI: InChI=1S/C5H6ClN3/c1-3-2-4(6)9-5(7)8-3/h2H,1H3,(H2,7,8,9)
• InChIKey: NPTGVVKPLWFPPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-chloro-6-methylpyrimidin-2-amine
• Synonyms: 4-Chloro-6-methylpyrimidin-2-amine; 4-chloro-6-methylpyrimidin-2-amine; 2-Amino-4-chloro-6-methylpyrimidine; 2-Amino-4-chloro-6-methylpyrimidine; 2-氨基-4-氯-6-甲基嘧啶

Database IDs

• CAS Number: 5600-21-5
• EC Number: 227-018-3
• MDL Number: MFCD00006091
• Beilstein Number: 114297
• PubChem SID: 24847512; 162059703
• PubChem CID: 21810

CALCULATED PROPERTIES

• Acid pKa: 16.36439
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.83609575
• LogD (pH = 7.4): 0.8549418
• Log P: 0.85518754
• Molar Refractivity: 37.8263 cm^3
• Polarizability: 13.432307 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181-186°C; 181-186°C; 183°C; 183-186 °C(lit.)

Safety Information

• Storage Warning: Irritant; IRRITANT, AVOID SKIN CONTACT
• RTECS: UV6329600
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C5H6ClN3

DETAILS

MP Biomedicals - 05214439

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 122882

Packaging
5, 25 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 122882.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.