[email protected]
CAS 117078-69-0 N’-(1-Methylazepan-4-yl)benzohydrazine molecular structure lightbox
CAS RN: 117078-69-0

N’-(1-Methylazepan-4-yl)benzohydrazine

  • Product code: SSC-016905
GET A QUOTE
Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 117078-69-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

117078-69-0 / N'-(1-methylazepan-4-yl)benzohydrazide;hydrochloride

Benzoic acid, 2-(hexahydro-1-methyl-1H-azepin-4-yl)hydrazide, hydrochloride (1:1) | RefChem:565456 | 601-463-7

Standard CAS: 117078-69-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
117078-69-0
Multi CAS
No
Molecular Formula
C14H22ClN3O
Molecular Weight
283.800000
Exact Mass
283.145140
SMILES
CN1CCCC(CC1)NNC(=O)C2=CC=CC=C2.Cl
InChI
InChI=1S/C14H21N3O.ClH/c1-17-10-5-8-13(9-11-17)15-16-14(18)12-6-3-2-4-7-12;/h2-4,6-7,13,15H,5,8-11H2,1H3,(H,16,18);1H
InChIKey
LBMOWZCEDIZQOM-UHFFFAOYSA-N
Synonyms
Benzoic acid, 2-(hexahydro-1-methyl-1H-azepin-4-yl)hydrazide, hydrochloride (1:1) RefChem:565456 601-463-7 N'-(1-METHYLAZEPAN-4-YL)BENZOHYDRAZIDE HYDROCHLORIDE N'-(1-Methylazepan-4-yl)benzohydrazine

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
79.43
TPSA
44.37

LogP / Solubility

WLOGP
1.83
MLOGP
1.62
XLogP3
1.83
Consensus LogP
1.76
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.38
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)
-3.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

Customers Also Viewed

Get In Touch

Contact Us