2-(2-formamido-1,3-thiazol-4-yl)-2-(methoxyimino)acetic acid

• ChemBase ID: 85689
• Molecular Formular: C7H7N3O4S
• Molecular Mass: 229.21318
• Monoisotopic Mass: 229.01572672
• SMILES: n1c(NC=O)scc1/C(=N/OC)/C(=O)O
• Canonical SMILES: CO/N=C(/c1csc(n1)NC=O)\C(=O)O
• InChI: InChI=1S/C7H7N3O4S/c1-14-10-5(6(12)13)4-2-15-7(9-4)8-3-11/h2-3H,1H3,(H,12,13)(H,8,9,11)
• InChIKey: NRRJNSWNWIDHOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-formamido-1,3-thiazol-4-yl)-2-(methoxyimino)acetic acid
• IUPAC Traditional name: (2-formamido-1,3-thiazol-4-yl)(methoxyimino)acetic acid
• Synonyms: (Z)-2-(Formamido)-α-(methoxyimino)-4-thiazoleacetic acid; (Z)-[2-(Formamido)thiazol-4-yl](methoxyimino)acetic acid; 2-(2-formylamino-1,3-thiazol-4-yl)-2-(methoxyimino)acetic acid; (Z)-2-(甲酰氨基)-α-(甲氧亚氨基)-4-噻唑乙酸; (Z)-[2-(甲酰氨基)噻唑-4-基](甲氧基亚氨基)乙酸

Database IDs

• CAS Number: 83594-38-1; 65872-43-7
• EC Number: 265-958-6
• MDL Number: MFCD00010413
• Beilstein Number: 988731
• PubChem SID: 162072805; 24856936
• PubChem CID: 6048991

CALCULATED PROPERTIES

• Acid pKa: 2.2020648
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.3020568
• LogD (pH = 7.4): -2.7245395
• Log P: 0.79583275
• Molar Refractivity: 51.2419 cm^3
• Polarizability: 18.943062 Å^3
• Polar Surface Area: 100.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 °C (dec.)(lit.)

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: 97%
• Empirical Formula (Hill Notation): C7H7N3O4S

DETAILS

Sigma Aldrich - 280194

Packaging
10 g in glass bottle