CAS RN: 1640-39-7
2,3,3-Trimethylindolenine
Product Availability
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4 package records4 with current stock1 grade group
- Product code: ICTT0766
- Purity/Analytical Methods: >97.0%(N)
1640-39-7 / 2,3,3-trimethylindole
Basic Information
CAS
1640-39-7
Multi CAS
No
Molecular Formula
C11H13N
Molecular Weight
159.230000
Exact Mass
159.104799
SMILES
CC1=NC2=CC=CC=C2C1(C)C
InChI
InChI=1S/C11H13N/c1-8-11(2,3)9-6-4-5-7-10(9)12-8/h4-7H,1-3H3
InChIKey
FLHJIAFUWHPJRT-UHFFFAOYSA-N
Physical Properties
Physical Description
Yellow or orange liquid; mp = 6-8 deg C
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.36
H-bond acceptors
1
Molar refractivity
52.24
TPSA
12.36
LogP / Solubility
WLOGP
3.07
MLOGP
2.7
XLogP3
2.3
Consensus LogP
2.69
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.24
Class (SILICOS-IT)
Poorly 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)
-1.51
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (96.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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![CAS 881219-73-4 1,2,3-Trimethyl-3H-benzo[e]indole molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/t3119-jpgcontextbwfzdgvyfhjvb3r8mzc2ntb8aw1hz2uvanblz3xomzmvaddllzg5mzi2nja4nzexotgvvdmxmtkuanbnfdviowrmzdc1n2yxymq2odfknwezzdizmgq0zjzimtg0mze1mgyzyjcymze4mzm1mmeyyjq0nzfmyzc2ywm5zjm.jpeg)
