ethyl 2-amino-4-hydroxypyrimidine-5-carboxylate

• ChemBase ID: 4560
• Molecular Formular: C7H9N3O3
• Molecular Mass: 183.16466
• Monoisotopic Mass: 183.06439116
• SMILES: CCOC(=O)c1cnc(N)nc1O
• Canonical SMILES: CCOC(=O)c1cnc(nc1O)N
• InChI: InChI=1S/C7H9N3O3/c1-2-13-6(12)4-3-9-7(8)10-5(4)11/h3H,2H2,1H3,(H3,8,9,10,11)
• InChIKey: HRRHGLKNOJHIGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-hydroxypyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-hydroxypyrimidine-5-carboxylate
• Synonyms: 2-AMINO-4-HYDROXYPYRIMIDINE-5-CARBOXYLIC ACID ETHYL ESTER; 2-Amino-5-carboethoxy-4-hydroxypyrimidine; 2-Amino-4-hydroxypyrimidine-5-carboxylic acid ethyl ester; Ethyl 2-amino-4-hydroxypyrimidine-5-carboxylate; ETHYL 2-AMINO-4-HYDROXYPYRIMIDINE-5-CARBOXYLATE; 2-氨基-4-羟基嘧啶-5-甲酸乙酯

Database IDs

• CAS Number: 15400-53-0
• EC Number: 239-418-5
• MDL Number: MFCD00039708
• Beilstein Number: 165835
• PubChem SID: 160967992; 99443377
• PubChem CID: 84894

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.600258
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2007618
• LogD (pH = 7.4): 1.2007698
• Log P: 1.2007726
• Molar Refractivity: 46.437 cm^3
• Polarizability: 16.68679 Å^3
• Polar Surface Area: 98.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.38
• LOG S: -1.05
• Solubility (Water): 1.62e+01 g/l

PROPERTIES

Physical Property

• Melting Point: ca 300°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95%; 95+%

DETAILS

MP Biomedicals - 05211730

MP Biomedicals Rare Chemical collection

DrugBank - DB06906

Drug information: experimental