ethyl 2-amino-4-methylpyrimidine-5-carboxylate

• ChemBase ID: 81251
• Molecular Formular: C8H11N3O2
• Molecular Mass: 181.19184
• Monoisotopic Mass: 181.08512661
• SMILES: n1c(c(cnc1N)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1cnc(nc1C)N
• InChI: InChI=1S/C8H11N3O2/c1-3-13-7(12)6-4-10-8(9)11-5(6)2/h4H,3H2,1-2H3,(H2,9,10,11)
• InChIKey: YBFVMJRSZCVJJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-methylpyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-methylpyrimidine-5-carboxylate
• Synonyms: ethyl 2-amino-4-methylpyrimidine-5-carboxylate; Ethyl 2-amino-4-methylpyrimidine-5-carboxylate 97%; 2-Amino-4-methylpyrimidine-5-carboxylic acid ethyl ester; Ethyl 2-amino-4-methylpyrimidine-5-carboxylate; 2-氨基-4-甲基嘧啶-5-甲酸乙酯; 2-氨基-4-甲基嘧啶-5-羧酸乙酯

Database IDs

• CAS Number: 81633-29-6
• MDL Number: MFCD00052622
• PubChem SID: 24884585; 162068370
• PubChem CID: 459813

CALCULATED PROPERTIES

• Acid pKa: 15.5552435
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.39025378
• LogD (pH = 7.4): 0.39123803
• Log P: 0.3912506
• Molar Refractivity: 48.7341 cm^3
• Polarizability: 17.763475 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220°C; 222-226 °C

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H11N3O2

DETAILS

Sigma Aldrich - 662321

Packaging
1, 10 g in glass bottle