CAS RN: 118-12-7
1,3,3-Trimethyl-2-methyleneindoline
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251228 | 5g / 25g / 100g / 500g | Confirm by inquiry | Shandong, Shanghai | Inquiry |
- Product code: ICTT0879
- Purity/Analytical Methods: >96.0%(GC)
118-12-7 / 1,3,3-trimethyl-2-methylideneindole
1,3,3-Trimethyl-2-methyleneindoline | 1H-Indole, 2,3-dihydro-1,3,3-trimethyl-2-methylene- | Fischers Base
Basic Information
CAS
118-12-7
Multi CAS
No
Molecular Formula
C12H15N
Molecular Weight
173.250000
Exact Mass
173.120449
SMILES
CC1(C(=C)N(C2=CC=CC=C21)C)C
InChI
InChI=1S/C12H15N/c1-9-12(2,3)10-7-5-6-8-11(10)13(9)4/h5-8H,1H2,2-4H3
InChIKey
ZTUKGBOUHWYFGC-UHFFFAOYSA-N
Synonyms
1,3,3-Trimethyl-2-methyleneindoline
1H-Indole, 2,3-dihydro-1,3,3-trimethyl-2-methylene-
Fischers Base
CCRIS 6608
Indoline, 1,3,3-trimethyl-2-methylene-
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
H-bond acceptors
1
Molar refractivity
57.01
TPSA
3.24
LogP / Solubility
WLOGP
2.93
MLOGP
2.57
XLogP3
3.4
Consensus LogP
2.97
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.22
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)
-1.7
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
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H302 (97%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (98.2%): Causes skin irritation [Warning Skin corrosion/irritation]
H400 (90.9%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
H410 (72.1%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P270, P273, P280, P301+P317, P302+P352, P321, P330, P332+P317, P362+P364, P391, and P501
