4-methylpyrimidin-2-amine

• ChemBase ID: 67952
• Molecular Formular: C5H7N3
• Molecular Mass: 109.12918
• Monoisotopic Mass: 109.06399724
• SMILES: c1(nc(ccn1)C)N
• Canonical SMILES: Cc1ccnc(n1)N
• InChI: InChI=1S/C5H7N3/c1-4-2-3-7-5(6)8-4/h2-3H,1H3,(H2,6,7,8)
• InChIKey: GHCFWKFREBNSPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpyrimidin-2-amine
• IUPAC Traditional name: 2-amino-4-methylpyrimidine
• Synonyms: 4-methylpyrimidin-2-amine; 2-Amino-4-methylpyrimidine; 2-Amino-4-methylpyrimidine; 4-Methylpyrimidin-2-amine; 2-Amino-4-methylpyrimidine 98%; 2-氨基-4-甲基嘧啶

Database IDs

• CAS Number: 108-52-1
• EC Number: 203-591-5
• MDL Number: MFCD00006101
• Beilstein Number: 108506
• PubChem SID: 162033685; 24891109
• PubChem CID: 7939

CALCULATED PROPERTIES

• Acid pKa: 16.82018
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.011990627
• LogD (pH = 7.4): 0.030396007
• Log P: 0.030965693
• Molar Refractivity: 31.9602 cm^3
• Polarizability: 11.44539 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-160°C; 158-160 °C(lit.); 158-161°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: UV6485000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-36; 26-37; S:20-25-26-37/39
• 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: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C5H7N3

DETAILS

MP Biomedicals - 05208067

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A65700

Packaging
10, 100 g in poly bottle