CAS RN: 179626-68-7
Carbamic acid, 2-benzothiazolyl-, 1,1-dimethylethyl ester (9CI)
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.20250830 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS179626-68-7
- Purity/Analytical Methods: >99.0%
179626-68-7 / tert-butyl N-(1,3-benzothiazol-2-yl)carbamate
Basic Information
CAS
179626-68-7
Multi CAS
No
Molecular Formula
C12H14N2O2S
Molecular Weight
250.320000
Exact Mass
250.077599
SMILES
CC(C)(C)OC(=O)NC1=NC2=CC=CC=C2S1
InChI
InChI=1S/C12H14N2O2S/c1-12(2,3)16-11(15)14-10-13-8-6-4-5-7-9(8)17-10/h4-7H,1-3H3,(H,13,14,15)
InChIKey
JWQBIRJVULZPNO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
69.48
TPSA
51.22
LogP / Solubility
WLOGP
3.64
MLOGP
3.21
XLogP3
3.3
Consensus LogP
3.38
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.43
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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