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CAS 86847-74-7 2-(TERT-BUTYL)-1H-PYRROLO[2,3-B]PYRIDINE molecular structure lightbox
CAS RN: 86847-74-7

2-(TERT-BUTYL)-1H-PYRROLO[2,3-B]PYRIDINE

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  • Product code: starshine_CAS86847-74-7
  • Purity/Analytical Methods: >99.0%
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86847-74-7 / 2-tert-butyl-1H-pyrrolo[2,3-b]pyridine

Standard CAS: 86847-74-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
86847-74-7
Multi CAS
No
Molecular Formula
C11H14N2
Molecular Weight
174.240000
Exact Mass
174.115698
SMILES
CC(C)(C)C1=CC2=C(N1)N=CC=C2
InChI
InChI=1S/C11H14N2/c1-11(2,3)9-7-8-5-4-6-12-10(8)13-9/h4-7H,1-3H3,(H,12,13)
InChIKey
ZUVOATWKIJYDMN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
54.79
TPSA
28.68

LogP / Solubility

WLOGP
2.86
MLOGP
2.51
XLogP3
3
Consensus LogP
2.79
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.17
Class (SILICOS-IT)
Poorly 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)
-1.75

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+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315+H320 (100%): Cause skin and eye irritation [Warning Skin corrosion/irritation and serious eye damage/eye irritation] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
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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