[email protected]
CAS 1093380-30-3 1-BENZOYL-1,4-DIAZEPANE HYDROCHLORIDE molecular structure lightbox
CAS RN: 1093380-30-3

1-BENZOYL-1,4-DIAZEPANE HYDROCHLORIDE

  • Product code: SSC-010601
GET A QUOTE
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: >97%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1093380-30-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 1 In Stock Beijing Inquiry
0.25g >97% 1 In Stock Beijing Inquiry
1g >97% 1 In Stock Shanghai Inquiry
5g >97% 1 In Stock Shenzhen Inquiry

1093380-30-3 / 1,4-diazepan-1-yl(phenyl)methanone;hydrochloride

1-benzoyl-1,4-diazepane hydrochloride | RefChem:429651 | 821-163-1

Standard CAS: 1093380-30-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1093380-30-3
Multi CAS
No
Molecular Formula
C12H17ClN2O
Molecular Weight
240.730000
Exact Mass
240.102941
SMILES
C1CNCCN(C1)C(=O)C2=CC=CC=C2.Cl
InChI
InChI=1S/C12H16N2O.ClH/c15-12(11-5-2-1-3-6-11)14-9-4-7-13-8-10-14;/h1-3,5-6,13H,4,7-10H2;1H
InChIKey
YNDPTHSQNVXLHC-UHFFFAOYSA-N
Synonyms
1-benzoyl-1,4-diazepane hydrochloride RefChem:429651 821-163-1 1,4-diazepan-1-yl(phenyl)methanone;hydrochloride MFCD09863847

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
67.08
TPSA
32.34

LogP / Solubility

WLOGP
1.54
MLOGP
1.36
XLogP3
1.54
Consensus LogP
1.48
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
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)
-3.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
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

Customers Also Viewed

Get In Touch

Contact Us