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CAS 1159826-16-0 3-N-CBZ-AMINOMETHYLANILINE HCL molecular structure lightbox
CAS RN: 1159826-16-0

3-N-CBZ-AMINOMETHYLANILINE HCL

  • Product code: SSC-015919
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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: ＞97%
  • 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 1159826-16-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1159826-16-0 / benzyl N-[(3-aminophenyl)methyl]carbamate;hydrochloride

3-N-CBZ-AMINOMETHYLANILINE HCL | Benzyl 3-aminobenzylcarbamate hydrochloride | MFCD09878799

Standard CAS: 1159826-16-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1159826-16-0
Multi CAS
No
Molecular Formula
C15H17ClN2O2
Molecular Weight
292.760000
Exact Mass
292.097856
SMILES
C1=CC=C(C=C1)COC(=O)NCC2=CC(=CC=C2)N.Cl
InChI
InChI=1S/C15H16N2O2.ClH/c16-14-8-4-7-13(9-14)10-17-15(18)19-11-12-5-2-1-3-6-12;/h1-9H,10-11,16H2,(H,17,18);1H
InChIKey
QJYVWJGMZITUET-UHFFFAOYSA-N
Synonyms
3-N-CBZ-AMINOMETHYLANILINE HCL Benzyl 3-aminobenzylcarbamate hydrochloride MFCD09878799 benzyl N-[(3-aminophenyl)methyl]carbamate;hydrochloride 3-N-Cbz-Aminomethylaniline hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
81.57
TPSA
64.35

LogP / Solubility

WLOGP
3.12
MLOGP
2.75
XLogP3
3.12
Consensus LogP
3
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.63
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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