![CAS 253185-44-3 tert-Butyl (2-oxo-2,3,4,5-tetrahydro-1H-benzo[d]azepin-1-yl)carbamate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/253185-44-3.gif)
CAS RN: 253185-44-3
tert-Butyl (2-oxo-2,3,4,5-tetrahydro-1H-benzo[d]azepin-1-yl)carbamate
Product Availability
Choose a grade to view its available package options.
4 package records1 with current stock2 grade groups
- Product code: starshine_CAS253185-44-3
- Purity/Analytical Methods: >99.0%
253185-44-3 / tert-butyl N-(4-oxo-1,2,3,5-tetrahydro-3-benzazepin-5-yl)carbamate
Basic Information
CAS
253185-44-3
Multi CAS
No
Molecular Formula
C15H20N2O3
Molecular Weight
276.330000
Exact Mass
276.147393
SMILES
CC(C)(C)OC(=O)NC1C2=CC=CC=C2CCNC1=O
InChI
InChI=1S/C15H20N2O3/c1-15(2,3)20-14(19)17-12-11-7-5-4-6-10(11)8-9-16-13(12)18/h4-7,12H,8-9H2,1-3H3,(H,16,18)(H,17,19)
InChIKey
AMDJPLKKXPFXNG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
75.27
TPSA
67.43
LogP / Solubility
WLOGP
1.92
MLOGP
1.7
XLogP3
2
Consensus LogP
1.87
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.17
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
Customers Also Viewed
-
1,3-Benzenedicarboxylic acid, 5,5′,5”,5”’-(21H,23H-porphine-5,10,15,20-tetrayl)tetrakis-
- CAS RN: 253195-52-7
- Product Code: starshine_CAS253195-52-7
- Purity/Analytical method: >99.0%
-
-
Carbamic acid, [(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-, 1,1-dimethylethyl ester
- CAS RN: 253196-35-9
- Product Code: SSC-121201
-
[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amine hydrochloride
- CAS RN: 253196-36-0
- Product Code: starshine_CAS253196-36-0
- Purity/Analytical method: >99.0%
-
Ethyl 5-(aminomethyl)isoxazole-3-carboxylate, N-BOC protected
- CAS RN: 253196-37-1
- Product Code: SSC-121202
-
TRANS,TRANS-4”-(4-ETHOXY-2,3-DIFLUORO-PHENYL)-4-ETHYL-BICYCLOHEXYL
- CAS RN: 253199-08-5
- Product Code: starshine_CAS253199-08-5
- Purity/Analytical method: >99.0%
![CAS 253196-35-9 Carbamic acid, [(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-, 1,1-dimethylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/253196-35-9.gif)
![CAS 253196-36-0 [(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amine hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/253196-36-0.gif)
