ethyl 5-({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)-1-methyl-1H-pyrazole-4-carboxylate

• ChemBase ID: 158456
• Molecular Formular: C14H18N6O7S
• Molecular Mass: 414.39372
• Monoisotopic Mass: 414.09576795
• SMILES: CCOC(=O)c1cnn(c1S(=O)(=O)NC(=O)Nc1nc(cc(n1)OC)OC)C
• Canonical SMILES: CCOC(=O)c1cnn(c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(n1)OC)C
• InChI: InChI=1S/C14H18N6O7S/c1-5-27-12(21)8-7-15-20(2)11(8)28(23,24)19-14(22)18-13-16-9(25-3)6-10(17-13)26-4/h6-7H,5H2,1-4H3,(H2,16,17,18,19,22)
• InChIKey: BGNQYGRXEXDAIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)-1-methyl-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: pyrazosulfuron-ethyl
• Synonyms: Pyrazosulfuron-ethyl; Ethyl 5-[(4,6-dimethoxy-2-pyrimidinyl)aminocarbonylaminosulfonyl]-1-methyl-1H-pyrazole-4-carboxylate; U - Aflatoxin B1 solution; 5-[(4,6-二甲氧基-2-嘧啶基)氨基羰基氨基磺酰基]-1-甲基-1H-吡唑-4-羧酸乙酯; 吡嘧磺隆; 黄曲霉素 B1 溶液

Database IDs

• CAS Number: 1162-65-8; 93697-74-6
• MDL Number: MFCD00274605
• Beilstein Number: 8442639
• PubChem SID: 162252592; 24870034
• PubChem CID: 91750

CALCULATED PROPERTIES

• Acid pKa: 5.035436
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 0.51362795
• LogD (pH = 7.4): 0.053189293
• Log P: 0.981868
• Molar Refractivity: 108.0079 cm^3
• Polarizability: 36.730595 Å^3
• Polar Surface Area: 163.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >170 °C; >338 °F

Safety Information

• RTECS: UQ6393970
• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C14H18N6O7S

DETAILS

Sigma Aldrich - 46323

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 46323

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH