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CAS 117837-77-1 4-CyanobenzaMidine Hydrochloride molecular structure lightbox
CAS RN: 117837-77-1

4-CyanobenzaMidine Hydrochloride

  • Product code: SSC-017662
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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 117837-77-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Hong Kong Inquiry

117837-77-1 / 4-cyanobenzenecarboximidamide;hydrochloride

4-Cyanobenzamidine Hydrochloride | MFCD16622253 | 4-cyanobenzenecarboximidamide;hydrochloride

Standard CAS: 117837-77-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
117837-77-1
Multi CAS
No
Molecular Formula
C8H8ClN3
Molecular Weight
181.620000
Exact Mass
181.040675
SMILES
C1=CC(=CC=C1C#N)C(=N)N.Cl
InChI
InChI=1S/C8H7N3.ClH/c9-5-6-1-3-7(4-2-6)8(10)11;/h1-4H,(H3,10,11);1H
InChIKey
IKVRHGPKSBUMIO-UHFFFAOYSA-N
Synonyms
4-Cyanobenzamidine Hydrochloride MFCD16622253 4-cyanobenzenecarboximidamide;hydrochloride 4-Cyanobenzamidine HCl 4-Cyanobenzenecarboximidamide hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
49.42
TPSA
73.66

LogP / Solubility

WLOGP
1.26
MLOGP
1.11
XLogP3
1.26
Consensus LogP
1.21
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.96
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.01
Class (SILICOS-IT)
Moderately 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)
-2.93

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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