4,6-dimethoxypyrimidin-2-amine

• ChemBase ID: 68747
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: c1(nc(cc(n1)OC)OC)N
• Canonical SMILES: COc1cc(OC)nc(n1)N
• InChI: InChI=1S/C6H9N3O2/c1-10-4-3-5(11-2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)
• InChIKey: LVFRCHIUUKWBLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethoxypyrimidin-2-amine
• IUPAC Traditional name: 4,6-dimethoxypyrimidin-2-amine
• Synonyms: 2-Amino-4,6-dimethoxypyrimidine; 2-Amino-4,6-dimethoxypyrimidine; 4,6-dimethoxypyrimidin-2-amine; 4,6-Dimethoxy-2-aminopyrimidine; 4,6-Dimethoxy-2-pyrimidinamine; 2-氨基-4,6-二甲氧基嘧啶

Database IDs

• CAS Number: 36315-01-2
• EC Number: 252-969-6
• MDL Number: MFCD00038832
• PubChem SID: 24863382; 162034477
• PubChem CID: 118946

CALCULATED PROPERTIES

• Acid pKa: 15.727736
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.71102506
• LogD (pH = 7.4): 0.7723264
• Log P: 0.773168
• Molar Refractivity: 40.9221 cm^3
• Polarizability: 14.78986 Å^3
• Polar Surface Area: 70.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C; 94-96 °C(lit.); 94-96°C; 94-96°C
• Hydrophobicity(logP): 1.166

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; 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: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C6H9N3O2

DETAILS

Sigma Aldrich - 375349

Packaging
5, 25 g in glass bottle