CAS RN: 188990-16-1
1H-3-Benzazepine-2-carboxylic acid, 2,3,4,5-tetrahydro-, hydrochloride
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.20250210 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS188990-16-1
- Purity/Analytical Methods: >99.0%
188990-16-1 / 2,3,4,5-tetrahydro-1H-3-benzazepine-4-carboxylic acid;hydrochloride
Basic Information
CAS
188990-16-1
Multi CAS
No
Molecular Formula
C11H14ClNO2
Molecular Weight
227.690000
Exact Mass
227.071306
SMILES
C1CNC(CC2=CC=CC=C21)C(=O)O.Cl
InChI
InChI=1S/C11H13NO2.ClH/c13-11(14)10-7-9-4-2-1-3-8(9)5-6-12-10;/h1-4,10,12H,5-7H2,(H,13,14);1H
InChIKey
CURBOVQTMBDHFR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
60.52
TPSA
49.33
LogP / Solubility
WLOGP
1.25
MLOGP
1.1
XLogP3
1.25
Consensus LogP
1.2
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.3
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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