![CAS 1701-57-1 2,3,4,5-Tetrahydro-1H-benzo[b]azepine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1701-57-1.gif)
CAS RN: 1701-57-1
2,3,4,5-Tetrahydro-1H-benzo[b]azepine
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock2 grade groups
- Product code: SSC-074727
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: 1g, 5g, 10g, 0.25g, 25g, 100g
- Available purity: >97%
- Inventory rows with stock: 6
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | >97% | 5 In Stock | Beijing | Inquiry |
| 5g | >97% | 5 In Stock | Hong Kong | Inquiry |
| 10g | >97% | 5 In Stock | Shanghai | Inquiry |
| 0.25g | >97% | 4 In Stock | Hong Kong | Inquiry |
| 25g | >97% | 4 In Stock | Hong Kong | Inquiry |
| 100g | >97% | 2 In Stock | Shenzhen | Inquiry |
1701-57-1 / 2,3,4,5-tetrahydro-1H-1-benzazepine
Basic Information
CAS
1701-57-1
Multi CAS
No
Molecular Formula
C10H13N
Molecular Weight
147.220000
Exact Mass
147.104799
SMILES
C1CCNC2=CC=CC=C2C1
InChI
InChI=1S/C10H13N/c1-2-7-10-9(5-1)6-3-4-8-11-10/h1-2,5,7,11H,3-4,6,8H2
InChIKey
MZBVNYACSSGXID-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
47.87
TPSA
12.03
LogP / Solubility
WLOGP
2.43
MLOGP
2.14
XLogP3
2.6
Consensus LogP
2.39
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
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)
-1.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
