4-methoxy-6-methylpyrimidin-2-amine

• ChemBase ID: 68075
• Molecular Formular: C6H9N3O
• Molecular Mass: 139.15516
• Monoisotopic Mass: 139.07456192
• SMILES: c1(nc(cc(n1)OC)C)N
• Canonical SMILES: COc1cc(C)nc(n1)N
• InChI: InChI=1S/C6H9N3O/c1-4-3-5(10-2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)
• InChIKey: SNWZXTZIZWBIDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-methoxy-6-methylpyrimidin-2-amine
• Synonyms: 2-Amino-4-methyl-6-methoxypyrimidine; 4-Methoxy-6-methylpyrimidin-2-amine; 2-Amino-4-methoxy-6-methylpyrimidine; 2-Amino-4-methoxy-6-methylpyrimidine; 4-methoxy-6-methylpyrimidin-2-amine; 2-氨基-4-甲氧基-6-甲基嘧啶

Database IDs

• CAS Number: 7749-47-5
• MDL Number: MFCD00059768
• Beilstein Number: 121733
• PubChem SID: 24863635; 162033807
• PubChem CID: 587236

CALCULATED PROPERTIES

• Acid pKa: 16.345518
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.0447018
• LogD (pH = 7.4): 0.45865875
• Log P: 0.46775195
• Molar Refractivity: 38.7369 cm^3
• Polarizability: 13.988652 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C; 156-158 °C(lit.); 156-158°C; 157-159 °C; 158-164°C
• Hydrophobicity(logP): -0.898

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• 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% (NT); 95%; 95+%; 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C6H9N3O

DETAILS

Sigma Aldrich - 379468

Packaging
5, 25 g in glass bottle