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CAS 1087784-16-4 2-Chloro-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one molecular structure lightbox
CAS RN: 1087784-16-4

2-Chloro-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one

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  • Product code: starshine_CAS1087784-16-4
  • Purity/Analytical Methods: >99.0%
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1087784-16-4 / 2-chloro-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone

2-chloro-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one | 2-chloro-1-(1H,2H,3H,4H,5H-pyrido(4,3-b)indol-2-yl)ethan-1-one | 2-CHLORO-1-(1H,2H,3H,4H,5H-PYRIDO[4,3-B]INDOL-2-YL)ETHAN-1-ONE

Standard CAS: 1087784-16-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1087784-16-4
Multi CAS
No
Molecular Formula
C13H13ClN2O
Molecular Weight
248.710000
Exact Mass
248.071641
SMILES
C1CN(CC2=C1NC3=CC=CC=C23)C(=O)CCl
InChI
InChI=1S/C13H13ClN2O/c14-7-13(17)16-6-5-12-10(8-16)9-3-1-2-4-11(9)15-12/h1-4,15H,5-8H2
InChIKey
ACUYDSXGSCBUJP-UHFFFAOYSA-N
Synonyms
2-chloro-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one 2-chloro-1-(1H,2H,3H,4H,5H-pyrido(4,3-b)indol-2-yl)ethan-1-one 2-CHLORO-1-(1H,2H,3H,4H,5H-PYRIDO[4,3-B]INDOL-2-YL)ETHAN-1-ONE RefChem:468280 860-879-9

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.31
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
68.14
TPSA
36.1

LogP / Solubility

WLOGP
2.29
MLOGP
2.02
XLogP3
2
Consensus LogP
2.1
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.3
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)
-2.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger 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+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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