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CAS 104-71-2 N1,N2-Dibenzylideneethane-1,2-diamine molecular structure lightbox
CAS RN: 104-71-2

N1,N2-Dibenzylideneethane-1,2-diamine

  • Product code: SSC-005744
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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 104-71-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

104-71-2 / N-[2-(benzylideneamino)ethyl]-1-phenylmethanimine

N,N'-Dibenzylideneethylenediamine | N,N'-Bis(benzylidene)ethylenediamine | Ethylenediamine, N,N'-dibenzylidene-

Standard CAS: 104-71-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
104-71-2
Multi CAS
Yes
Molecular Formula
C16H16N2
Molecular Weight
236.310000
Exact Mass
236.131349
SMILES
C1=CC=C(C=C1)C=NCCN=CC2=CC=CC=C2
InChI
InChI=1S/C16H16N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h1-10,13-14H,11-12H2
InChIKey
QBAKBJNOARBSGP-UHFFFAOYSA-N
Synonyms
N,N'-Dibenzylideneethylenediamine N,N'-Bis(benzylidene)ethylenediamine Ethylenediamine, N,N'-dibenzylidene- EINECS 203-229-6 1,2-Ethanediamine, N1,N2-bis(phenylmethylene)-

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
77.81
TPSA
24.72

LogP / Solubility

WLOGP
3.22
MLOGP
2.84
XLogP3
2.8
Consensus LogP
2.95
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.47
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P264, P270, P273, P301+P317, P330, P391, and P501

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