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CAS 1051420-16-6 N-Carbobenzoxy-1,12-diaminododecane Hydrochloride molecular structure lightbox
CAS RN: 1051420-16-6

N-Carbobenzoxy-1,12-diaminododecane Hydrochloride

  • Product code: SSC-006889
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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: 1g
  • 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 1051420-16-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1051420-16-6 / benzyl N-(12-aminododecyl)carbamate;hydrochloride

n-carbobenzoxy-1,12-diaminododecane hydrochloride | RefChem:829467 | 834-169-4

Standard CAS: 1051420-16-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1051420-16-6
Multi CAS
No
Molecular Formula
C20H35ClN2O2
Molecular Weight
371.000000
Exact Mass
370.238706
SMILES
C1=CC=C(C=C1)COC(=O)NCCCCCCCCCCCCN.Cl
InChI
InChI=1S/C20H34N2O2.ClH/c21-16-12-7-5-3-1-2-4-6-8-13-17-22-20(23)24-18-19-14-10-9-11-15-19;/h9-11,14-15H,1-8,12-13,16-18,21H2,(H,22,23);1H
InChIKey
YISCQBUBEASQMD-UHFFFAOYSA-N
Synonyms
n-carbobenzoxy-1,12-diaminododecane hydrochloride RefChem:829467 834-169-4 MFCD08272292 benzyl N-(12-aminododecyl)carbamate;hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
14
H-bond acceptors
3
H-bond donors
2
Molar refractivity
107.1
TPSA
64.35

LogP / Solubility

WLOGP
5.19
MLOGP
4.59
XLogP3
5.19
Consensus LogP
4.99
Log S (ESOL)
-4.67
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.35
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.06
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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