CAS RN: 19673-12-2
Hexahydro-5-oxo-1-(phenylmethyl)-1H-azepine-4-carboxylic acid ethyl ester
- Product code: SSC-092858
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g
- Available purity: >95%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
19673-12-2 / ethyl 1-benzyl-5-oxoazepane-4-carboxylate
Basic Information
CAS
19673-12-2
Multi CAS
No
Molecular Formula
C16H21NO3
Molecular Weight
275.340000
Exact Mass
275.152144
SMILES
CCOC(=O)C1CCN(CCC1=O)CC2=CC=CC=C2
InChI
InChI=1S/C16H21NO3/c1-2-20-16(19)14-8-10-17(11-9-15(14)18)12-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3
InChIKey
YYCFGTMTPVIMLW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
76.08
TPSA
46.61
LogP / Solubility
WLOGP
2.03
MLOGP
1.8
XLogP3
2.1
Consensus LogP
1.98
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.62
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)
-2.96
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
Customers Also Viewed
-
Hexahydro-5-oxo-1H-azepine-4-carboxylic acid ethyl ester hydrochloride
- CAS RN: 19673-14-4
- Product Code: SSC-092859
-
Thieno[2,3-d]pyrimidine, 5-methyl- (8CI,9CI)
- CAS RN: 19673-87-1
- Product Code: starshine_CAS19673-87-1
- Purity/Analytical method: >99.0%
-
6-BroMo-4-Methoxy-5-Methylthieno[2,3-d]pyriMidine
- CAS RN: 19673-90-6
- Product Code: SSC-092861
-
-
-
![CAS 19673-87-1 Thieno[2,3-d]pyrimidine, 5-methyl- (8CI,9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/19673-87-1.gif)
![CAS 19673-90-6 6-BroMo-4-Methoxy-5-Methylthieno[2,3-d]pyriMidine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/19673-90-6.gif)
