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CAS 17513-09-6 N’-CYANOBENZENECARBOXIMIDAMIDE molecular structure lightbox
CAS RN: 17513-09-6

N’-CYANOBENZENECARBOXIMIDAMIDE

  • Product code: SSC-076773
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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 17513-09-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

17513-09-6 / N'-cyanobenzenecarboximidamide

Standard CAS: 17513-09-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17513-09-6
Multi CAS
No
Molecular Formula
C8H7N3
Molecular Weight
145.160000
Exact Mass
145.063997
SMILES
C1=CC=C(C=C1)C(=NC#N)N
InChI
InChI=1S/C8H7N3/c9-6-11-8(10)7-4-2-1-3-5-7/h1-5H,(H2,10,11)
InChIKey
JEWFJQWVHWGHOQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.78
TPSA
62.17

LogP / Solubility

WLOGP
0.87
MLOGP
0.76
XLogP3
1.1
Consensus LogP
0.91
Log S (ESOL)
-1.63
Class (ESOL)
Soluble
Log S (Ali)
-1.38
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.45
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.99

Drug-likeness / Medicinal Chemistry

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

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