disodium 2-({[(2-amino-1,3-thiazol-4-yl)({[(2S,3S)-2-[(carbamoyloxy)methyl]-4-oxo-1-sulfonatoazetidin-3-yl]carbamoyl})methylidene]amino}oxy)acetate

• ChemBase ID: 139603
• Molecular Formular: C12H12N6Na2O10S2
• Molecular Mass: 510.36742
• Monoisotopic Mass: 509.98517118
• SMILES: c1c(nc(s1)N)/C(=N\OCC(=O)[O-])/C(=O)N[C@H]1[C@H](N(C1=O)S(=O)(=O)[O-])COC(=O)N.[Na+].[Na+]
• Canonical SMILES: NC(=O)OC[C@@H]1[C@H](NC(=O)/C(=N/OCC(=O)[O-])/c2csc(n2)N)C(=O)N1S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C12H14N6O10S2.2Na/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26;;/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26);;/q;2*+1/p-2/t5-,8+;;/m1../s1
• InChIKey: BGGXRVPCJUKHTQ-OYGJOVNFSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-({[(2-amino-1,3-thiazol-4-yl)({[(2S,3S)-2-[(carbamoyloxy)methyl]-4-oxo-1-sulfonatoazetidin-3-yl]carbamoyl})methylidene]amino}oxy)acetate
• IUPAC Traditional name: disodium 2-({[(2-amino-1,3-thiazol-4-yl)({[(2S,3S)-2-[(carbamoyloxy)methyl]-4-oxo-1-sulfonatoazetidin-3-yl]carbamoyl})methylidene]amino}oxy)acetate
• Synonyms: (+)-(Z)-(((1-(2-Amino-4-thiazolyl)-2-(((2S,3S)-2-(carbamoyl-oxymethyl)-4-oxo-1-sulfonate-3-azetidinyl)amino)-2-oxoethylidene)amino)oxy)acetate disodium salt; (+)-[[2Z-[2-[[(2S,3S)-2-[[(Aminocarbonyl)oxy]methyl]-4-oxo-1-sulfo-3-azetidinyl]amino]-1-(2-amino-4-thiazolyl)-2-oxoethylidene]amino]oxy]acetic acid disodium salt; [2S-[2α,3α(Z)]]-[[[2-[[2-[[(Aminocarbonyl)oxy]methyl]-4-oxo-1-sulfo-3-azetidinyl]amino]-1-(2-amino-4-thiozolyl)-2-oxoethylidene]amino]oxy]acetic acid disodium salt; Carumonam disodium salt; (+)-(Z)-(((1-(2-氨基-4-噻唑基)-2-(((2S,3S)-2-(氨基羰酰-氧甲基)-4-氧代-1-磺酸-3-氮杂环丁基)氨基)-2-氧代亚乙基)氨基)氧)乙酸酯 二钠盐; [2S-[2α,3α(Z)]]-[[[2-[[2-[[(氨基羰酰)氧]甲基]-4-氧代-1-磺基-3-氮杂环丁基]氨基]-1-(2-氨基-4-噻唑基)-2-氧代亚乙基]氨基]氧]乙酸 二钠盐; (+)-[[2Z-[2-[[(2S,3S)-2-[[(氨基羰酰)氧]甲基]-4-氧代-1-磺基-3-氮杂环丁基]氨基]-1-(2-氨基-4-噻唑基)-2-氧代亚乙基]氨基]氧]乙酸 二钠盐

Database IDs

• CAS Number: 86832-68-0
• MDL Number: MFCD00875847
• PubChem SID: 24881115; 162233851
• PubChem CID: 5362125

CALCULATED PROPERTIES

• Acid pKa: -1.8530169
• H Acceptors: 12
• H Donor: 3
• LogD (pH = 5.5): -6.7163124
• LogD (pH = 7.4): -8.085388
• Log P: -3.8824139
• Molar Refractivity: 102.8654 cm^3
• Polarizability: 36.636234 Å^3
• Polar Surface Area: 259.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 250 °C (dec.)(lit.)
• Optical Rotation: [α]20/D +18°, c = 1% in H2O

Safety Information

• RTECS: AF2450000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• 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): C12H12N6Na2O10S2

DETAILS

Sigma Aldrich - 586366

Packaging
1 g in glass bottle