CAS RN: 2101505-58-0
Cefazolin-13C2-15N
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251107 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2101505-58-0
- Purity/Analytical Methods: >99.0%
2101505-58-0 / (6R,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-((115N)tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Basic Information
CAS
2101505-58-0
Multi CAS
No
Molecular Formula
C14H14N8O4S3
Molecular Weight
457.500000
Exact Mass
457.033759
SMILES
CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)N[13C](=O)[13CH2][15N]4C=NN=N4)SC2)C(=O)O
InChI
InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1/i2+1,8+1,21+1
InChIKey
MLYYVTUWGNIJIB-ZDZFQHAJSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
10
Fraction Csp3
0.43
Rotatable bonds
7
H-bond acceptors
12
H-bond donors
2
Molar refractivity
102.87
TPSA
156.09
LogP / Solubility
WLOGP
-0.64
MLOGP
-0.53
XLogP3
-0.4
Consensus LogP
-0.52
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
Class (SILICOS-IT)
Moderately 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)
-5.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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