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CAS 121105-78-0 1-CHLORO-3-METHYL-BENZO[4,5]IMIDAZO[1,2-A]PYRIDINE-4-CARBONITRILE molecular structure lightbox
CAS RN: 121105-78-0

1-CHLORO-3-METHYL-BENZO[4,5]IMIDAZO[1,2-A]PYRIDINE-4-CARBONITRILE

  • Product code: SSC-022475
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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: 0.1g
  • 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 121105-78-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry

121105-78-0 / 1-chloro-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

1-Chloro-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile | DTXSID30326705 | 1-Chloro-3-methylpyrido(1,2-a)benzimidazole-4-carbonitrile

Standard CAS: 121105-78-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
121105-78-0
Multi CAS
No
Molecular Formula
C13H8ClN3
Molecular Weight
241.670000
Exact Mass
241.040675
SMILES
CC1=C(C2=NC3=CC=CC=C3N2C(=C1)Cl)C#N
InChI
InChI=1S/C13H8ClN3/c1-8-6-12(14)17-11-5-3-2-4-10(11)16-13(17)9(8)7-15/h2-6H,1H3
InChIKey
AKFXQYMORAUSBD-UHFFFAOYSA-N
Synonyms
1-Chloro-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile DTXSID30326705 1-Chloro-3-methylpyrido(1,2-a)benzimidazole-4-carbonitrile RefChem:229389 DTXCID20277818

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
13
Fraction Csp3
0.08
H-bond acceptors
3
Molar refractivity
67.16
TPSA
41.09

LogP / Solubility

WLOGP
3.32
MLOGP
2.93
XLogP3
4.2
Consensus LogP
3.48
Log S (ESOL)
-4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.99
Class (SILICOS-IT)
Poorly 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)
-1.84

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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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