CAS RN: 1360457-46-0
Vaborbactam
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock2 grade groups
- Product code: starshine_CAS1360457-46-0
- Purity/Analytical Methods: >99.0%
1360457-46-0 / 2-[(3R,6S)-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]oxaborinan-6-yl]acetic acid
Basic Information
CAS
1360457-46-0
Multi CAS
No
Molecular Formula
C12H16BNO5S
Molecular Weight
297.140000
Exact Mass
297.084224
SMILES
B1([C@H](CC[C@H](O1)CC(=O)O)NC(=O)CC2=CC=CS2)O
InChI
InChI=1S/C12H16BNO5S/c15-11(7-9-2-1-5-20-9)14-10-4-3-8(6-12(16)17)19-13(10)18/h1-2,5,8,10,18H,3-4,6-7H2,(H,14,15)(H,16,17)/t8-,10-/m0/s1
InChIKey
IOOWNWLVCOUUEX-WPRPVWTQSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
3
Molar refractivity
74.29
TPSA
95.86
LogP / Solubility
WLOGP
0.45
MLOGP
0.41
XLogP3
0.45
Consensus LogP
0.44
Log S (ESOL)
-1.82
Class (ESOL)
Soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.56
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
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)
-4.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
Customers Also Viewed
-
N-(4-carboxybenzyl)-N,N-diMethyl-2,3-bis(oleoyloxy)propan-1-aMiniuM
- CAS RN: 1360461-69-3
- Product Code: starshine_CAS1360461-69-3
- Purity/Analytical method: >99.0%
-
-
-
1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-4-phenylbutane-1,4-dione
- CAS RN: 1360540-81-3
- Product Code: starshine_CAS1360540-81-3
- Purity/Analytical method: >99.0%
-
2-(Ethoxycarbonyl)-2-fluorocyclooctanone
- CAS RN: 1360544-81-5
- Product Code: starshine_CAS1360544-81-5
- Purity/Analytical method: >99.0%
-
rac 3-Bocamino-2-oxo-piperidine-3-carboxylic acid ethyl ester
- CAS RN: 1360547-42-7
- Product Code: starshine_CAS1360547-42-7
- Purity/Analytical method: >99.0%
![CAS 1360540-81-3 1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-4-phenylbutane-1,4-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1360540-81-3.gif)
