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CAS 116724-06-2 1,3-Benzenediamine, N1,N1-diphenyl- molecular structure lightbox
CAS RN: 116724-06-2

1,3-Benzenediamine, N1,N1-diphenyl-

  • Product code: SSC-016664
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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 116724-06-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

116724-06-2 / 3-N,3-N-diphenylbenzene-1,3-diamine

m-Phenylenediamine, N,N-diphenyl- | N1,N1-diphenylbenzene-1,3-diamine | N1,N1-DIPHENYL-1,3-BENZENEDIAMINE

Standard CAS: 116724-06-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
116724-06-2
Multi CAS
No
Molecular Formula
C18H16N2
Molecular Weight
260.300000
Exact Mass
260.131349
SMILES
C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=CC(=C3)N
InChI
InChI=1S/C18H16N2/c19-15-8-7-13-18(14-15)20(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14H,19H2
InChIKey
RSPHWOYYWACCJK-UHFFFAOYSA-N
Synonyms
m-Phenylenediamine, N,N-diphenyl- N1,N1-diphenylbenzene-1,3-diamine N1,N1-DIPHENYL-1,3-BENZENEDIAMINE SCHEMBL5293932 SCHEMBL29596268

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
18
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
85.54
TPSA
29.26

LogP / Solubility

WLOGP
4.74
MLOGP
4.18
XLogP3
4.5
Consensus LogP
4.47
Log S (ESOL)
-4.91
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.65
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.94

Drug-likeness / Medicinal Chemistry

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

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