2-[(2-ethoxy-2-oxoethoxy)imino]-2-(1H-pyrazol-3-yl)acetic acid

• ChemBase ID: 138833
• Molecular Formular: C9H11N3O5
• Molecular Mass: 241.20074
• Monoisotopic Mass: 241.06987047
• SMILES: CCOC(=O)CO/N=C(/c1cc[nH]n1)\C(=O)O
• Canonical SMILES: CCOC(=O)CO/N=C(/c1n[nH]cc1)\C(=O)O
• InChI: InChI=1S/C9H11N3O5/c1-2-16-7(13)5-17-12-8(9(14)15)6-3-4-10-11-6/h3-4H,2,5H2,1H3,(H,10,11)(H,14,15)
• InChIKey: HWVWHAMUHWPKPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-ethoxy-2-oxoethoxy)imino]-2-(1H-pyrazol-3-yl)acetic acid
• IUPAC Traditional name: [(2-ethoxy-2-oxoethoxy)imino](1H-pyrazol-3-yl)acetic acid
• Synonyms: α-[(2-Ethoxy-2-oxoethoxy)imino]-3-pyrazoleacetic acid,mixture of syn and anti; 2-[(2-ethoxy-2-oxoethoxy)imino]-2-(1H-pyrazol-3-yl)acetic acid; α-[(2-乙氧基-2-氧乙氧基)亚氨基]-3-吡唑乙酸，顺反异构体混合物

Database IDs

• CAS Number: 84080-54-6
• MDL Number: MFCD00198083
• PubChem SID: 162233084
• PubChem CID: 5724097

CALCULATED PROPERTIES

• Acid pKa: 2.9466982
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9643838
• LogD (pH = 7.4): -2.9321897
• Log P: 0.54864764
• Molar Refractivity: 55.4774 cm^3
• Polarizability: 21.126684 Å^3
• Polar Surface Area: 113.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C; 128 °C (dec.)(lit.)
• Hydrophobicity(logP): 0.116

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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%; 97%
• Empirical Formula (Hill Notation): C9H11N3O5