CAS RN: 41910-64-9
4-Chloroindoline
Product Availability
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3 package records2 with current stock1 grade group
41910-64-9 / 4-chloro-2,3-dihydro-1H-indole
4-Chloroindoline | EINECS 255-586-2 | DTXSID40194679
Basic Information
CAS
41910-64-9
Multi CAS
Yes
Molecular Formula
C8H8CLN
Molecular Weight
153.610000
Exact Mass
153.034527
SMILES
C1CNC2=C1C(=CC=C2)Cl
InChI
InChI=1S/C8H8ClN/c9-7-2-1-3-8-6(7)4-5-10-8/h1-3,10H,4-5H2
InChIKey
BBHMZHDPVNXFMI-UHFFFAOYSA-N
Synonyms
4-Chloroindoline
EINECS 255-586-2
DTXSID40194679
RefChem:98581
DTXCID30117170
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.25
H-bond acceptors
1
H-bond donors
1
Molar refractivity
43.65
TPSA
12.03
LogP / Solubility
WLOGP
2.31
MLOGP
2.03
XLogP3
2.6
Consensus LogP
2.31
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.49
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
Class (SILICOS-IT)
Moderately 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)
-2.02
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]
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 (click each P-code to see the statement)
