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CAS 1261627-31-9 1H-pyrrolo[2,3-b]pyridine-2-carbonitrile molecular structure lightbox
CAS RN: 1261627-31-9

1H-pyrrolo[2,3-b]pyridine-2-carbonitrile

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  • Product code: starshine_CAS1261627-31-9
  • Purity/Analytical Methods: >99.0%
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1261627-31-9 / 1H-pyrrolo[2,3-b]pyridine-2-carbonitrile

Standard CAS: 1261627-31-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1261627-31-9
Multi CAS
No
Molecular Formula
C8H5N3
Molecular Weight
143.150000
Exact Mass
143.048347
SMILES
C1=CC2=C(NC(=C2)C#N)N=C1
InChI
InChI=1S/C8H5N3/c9-5-7-4-6-2-1-3-10-8(6)11-7/h1-4H,(H,10,11)
InChIKey
WUCAGAAOOWHUCS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
9
H-bond acceptors
2
H-bond donors
1
Molar refractivity
40.81
TPSA
52.47

LogP / Solubility

WLOGP
1.43
MLOGP
1.26
XLogP3
1.4
Consensus LogP
1.36
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.77
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.78
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)
-2.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
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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