6-methoxypyrimidin-4-amine

• ChemBase ID: 13524
• Molecular Formular: C5H7N3O
• Molecular Mass: 125.12858
• Monoisotopic Mass: 125.05891186
• SMILES: c1c(ncnc1OC)N
• Canonical SMILES: COc1cc(N)ncn1
• InChI: InChI=1S/C5H7N3O/c1-9-5-2-4(6)7-3-8-5/h2-3H,1H3,(H2,6,7,8)
• InChIKey: VELRBZDRGTVGGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxypyrimidin-4-amine
• IUPAC Traditional name: 6-methoxypyrimidin-4-amine
• Synonyms: 4-Amino-6-methoxypyrimidine; 6-methoxy-4-pyrimidinamine; 6-methoxypyrimidin-4-amine; 6-Methoxy-pyrimidin-4-ylamine; 6-Methoxypyrimidin-4-amine; 4-Amino-6-methoxypyrimidine; 4-氨基-6-甲氧基嘧啶

Database IDs

• CAS Number: 696-45-7
• MDL Number: MFCD00129983
• PubChem SID: 24873683; 160976831
• PubChem CID: 735731

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.12502187
• LogD (pH = 7.4): 0.25019303
• Log P: 0.2520533
• Molar Refractivity: 34.5129 cm^3
• Polarizability: 12.230149 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 160°C; 157-160 °C(lit.); 157-160°C
• Hydrophobicity(logP): 0.257

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C5H7N3O

DETAILS

Sigma Aldrich - 513245

Packaging
5 g in glass bottle