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CAS 118482-14-7 1H-Benzimidazole-2-carboxaldehyde,1-(2-propenyl)-(9CI) molecular structure lightbox
CAS RN: 118482-14-7

1H-Benzimidazole-2-carboxaldehyde,1-(2-propenyl)-(9CI)

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Batchno.20260427 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS118482-14-7
  • Purity/Analytical Methods: >99.0%
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118482-14-7 / 1-prop-2-enylbenzimidazole-2-carbaldehyde

1-(prop-2-en-1-yl)-1H-1,3-benzodiazole-2-carbaldehyde | RefChem:428351 | 103-627-9

Standard CAS: 118482-14-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
118482-14-7
Multi CAS
No
Molecular Formula
C11H10N2O
Molecular Weight
186.210000
Exact Mass
186.079313
SMILES
C=CCN1C2=CC=CC=C2N=C1C=O
InChI
InChI=1S/C11H10N2O/c1-2-7-13-10-6-4-3-5-9(10)12-11(13)8-14/h2-6,8H,1,7H2
InChIKey
OHNUVSLWAQTFNH-UHFFFAOYSA-N
Synonyms
1-(prop-2-en-1-yl)-1H-1,3-benzodiazole-2-carbaldehyde RefChem:428351 103-627-9 1-allyl-1H-benzimidazole-2-carbaldehyde 1-prop-2-enylbenzimidazole-2-carbaldehyde

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.09
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
55.32
TPSA
34.89

LogP / Solubility

WLOGP
2.03
MLOGP
1.79
XLogP3
2
Consensus LogP
1.94
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.41

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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