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CAS 13676-49-8 2-(3-aminophenyl)-5-aminobenzimidazole molecular structure lightbox
CAS RN: 13676-49-8

2-(3-aminophenyl)-5-aminobenzimidazole

  • Product code: SSC-045760
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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 13676-49-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

13676-49-8 / 2-(3-aminophenyl)-3H-benzimidazol-5-amine

Standard CAS: 13676-49-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13676-49-8
Multi CAS
No
Molecular Formula
C13H12N4
Molecular Weight
224.260000
Exact Mass
224.106196
SMILES
C1=CC(=CC(=C1)N)C2=NC3=C(N2)C=C(C=C3)N
InChI
InChI=1S/C13H12N4/c14-9-3-1-2-8(6-9)13-16-11-5-4-10(15)7-12(11)17-13/h1-7H,14-15H2,(H,16,17)
InChIKey
QCILMAMLEHOLRX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
15
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
70.35
TPSA
80.72

LogP / Solubility

WLOGP
2.39
MLOGP
2.11
XLogP3
1.9
Consensus LogP
2.13
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.39

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
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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