4-chloro-6-methoxypyrimidin-2-amine

• ChemBase ID: 34831
• Molecular Formular: C5H6ClN3O
• Molecular Mass: 159.57364
• Monoisotopic Mass: 159.01993951
• SMILES: n1c(nc(cc1Cl)OC)N
• Canonical SMILES: COc1cc(Cl)nc(n1)N
• InChI: InChI=1S/C5H6ClN3O/c1-10-4-2-3(6)8-5(7)9-4/h2H,1H3,(H2,7,8,9)
• InChIKey: VFEYBTFCBZMBAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methoxypyrimidin-2-amine
• IUPAC Traditional name: 4-chloro-6-methoxypyrimidin-2-amine
• Synonyms: 4-Chloro-6-methoxypyrimidin-2-amine; 2-Amino-4-chloro-6-methoxypyrimidine; 2-Amino-4-chloro-6-methoxypyrimidine; 2-氨基-4-氯-6-甲氧基嘧啶

Database IDs

• CAS Number: 5734-64-5
• EC Number: 410-050-9
• MDL Number: MFCD00233535
• PubChem SID: 160998138; 24874034
• PubChem CID: 79811

CALCULATED PROPERTIES

• Acid pKa: 15.747762
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1595072
• LogD (pH = 7.4): 1.1605898
• Log P: 1.1606036
• Molar Refractivity: 40.0115 cm^3
• Polarizability: 14.249364 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-171 °C(lit.); 168-171°C
• Hydrophobicity(logP): -0.544

Safety Information

• Storage Warning: Harmful; IRRITANT
• RTECS: UV6260335
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22
• Safety Statements: 22
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C5H6ClN3O

DETAILS

Sigma Aldrich - 518646

Packaging
10, 50 g in glass bottle