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CAS 102772-66-7 1-[[(6R,7R)-7-[[(2Z)-2-(2-AMino-4-thiazolyl)-2-[[2-(1,1-diMethylethoxy)-1,1-diMethyl-2-oxoethoxy]iMino]acetyl]aMino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]Methyl]pyridiniuM Inner Salt molecular structure lightbox
CAS RN: 102772-66-7

1-[[(6R,7R)-7-[[(2Z)-2-(2-AMino-4-thiazolyl)-2-[[2-(1,1-diMethylethoxy)-1,1-diMethyl-2-oxoethoxy]iMino]acetyl]aMino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]Methyl]pyridiniuM Inner Salt

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260620 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS102772-66-7
  • Purity/Analytical Methods: >99.0%
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102772-66-7 / (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Ceftazidime t-Butyl Ester | tert-Butyl ceftazidime | 31XYW5AKQK

Standard CAS: 102772-66-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
102772-66-7
Multi CAS
Yes
Molecular Formula
C26H30N6O7S2
Molecular Weight
602.700000
Exact Mass
602.161740
SMILES
CC(C)(C)OC(=O)C(C)(C)O/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-]
InChI
InChI=1S/C26H30N6O7S2/c1-25(2,3)38-23(37)26(4,5)39-30-16(15-13-41-24(27)28-15)19(33)29-17-20(34)32-18(22(35)36)14(12-40-21(17)32)11-31-9-7-6-8-10-31/h6-10,13,17,21H,11-12H2,1-5H3,(H3-,27,28,29,33,35,36)/b30-16-/t17-,21-/m1/s1
InChIKey
KRTGQDGIPNXUGP-ZLQBWVSZSA-N
Synonyms
Ceftazidime t-Butyl Ester tert-Butyl ceftazidime 31XYW5AKQK (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate DTXSID00145501

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
11
Fraction Csp3
0.42
Rotatable bonds
9
H-bond acceptors
12
H-bond donors
2
Molar refractivity
147.77
TPSA
180.22

LogP / Solubility

WLOGP
-0.04
MLOGP
0.01
XLogP3
1.8
Consensus LogP
0.59
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.62
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.43

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

Safety & Transport

Pictogram(s)
Flammable Irritant Health Hazard Environmental Hazard
Signal
Danger
GHS Hazard Statements
H228 (33.3%): Flammable solid [Danger Flammable solids] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H334 (100%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory] H400 (33.3%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (33.3%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P210, P233, P240, P241, P260, P261, P271, P272, P273, P280, P284, P302+P352, P304+P340, P321, P333+P317, P342+P316, P362+P364, P370+P378, P391, P403, and P501

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