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CAS 117009-97-9 BENZYL 1-HOMOPIPERAZINECARBOXYLATE molecular structure lightbox
CAS RN: 117009-97-9

BENZYL 1-HOMOPIPERAZINECARBOXYLATE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250731 1g / 5g / 25g Out of stock 5-7 business days Inquiry
  • Product code: SSC-016852
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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: 5g
  • Available purity: >95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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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 117009-97-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >95% 0 Out of Stock Beijing Inquiry

117009-97-9 / benzyl 1,4-diazepane-1-carboxylate

Benzyl 1,4-diazepane-1-carboxylate | RefChem:566558 | 628-611-3

Standard CAS: 117009-97-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
117009-97-9
Multi CAS
Yes
Molecular Formula
C13H18N2O2
Molecular Weight
234.290000
Exact Mass
234.136828
SMILES
C1CNCCN(C1)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C13H18N2O2/c16-13(15-9-4-7-14-8-10-15)17-11-12-5-2-1-3-6-12/h1-3,5-6,14H,4,7-11H2
InChIKey
BXDQJVDEALOIQW-UHFFFAOYSA-N
Synonyms
Benzyl 1,4-diazepane-1-carboxylate RefChem:566558 628-611-3 Benzyl 1-homopiperazinecarboxylate MFCD01863703

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
65.69
TPSA
41.57

LogP / Solubility

WLOGP
1.62
MLOGP
1.43
XLogP3
1.3
Consensus LogP
1.45
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
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

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
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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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