CAS RN: 1165876-20-9
tert-butyl 4-cyanoisoindoline-2-carboxylate
- Product code: SSC-016542
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.25g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
1165876-20-9 / tert-butyl 4-cyano-1,3-dihydroisoindole-2-carboxylate
tert-butyl 4-cyanoisoindoline-2-carboxylate | MFCD29035118 | tert-butyl 4-cyano-1,3-dihydroisoindole-2-carboxylate
Basic Information
CAS
1165876-20-9
Multi CAS
No
Molecular Formula
C14H16N2O2
Molecular Weight
244.290000
Exact Mass
244.121178
SMILES
CC(C)(C)OC(=O)N1CC2=C(C1)C(=CC=C2)C#N
InChI
InChI=1S/C14H16N2O2/c1-14(2,3)18-13(17)16-8-11-6-4-5-10(7-15)12(11)9-16/h4-6H,8-9H2,1-3H3
InChIKey
UBZSASIIBDEUJP-UHFFFAOYSA-N
Synonyms
tert-butyl 4-cyanoisoindoline-2-carboxylate
MFCD29035118
tert-butyl 4-cyano-1,3-dihydroisoindole-2-carboxylate
2H-Isoindole-2-carboxylic acid, 4-cyano-1,3-dihydro-, 1,1-dimethylethyl ester
SCHEMBL3055188
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
66.64
TPSA
53.33
LogP / Solubility
WLOGP
2.81
MLOGP
2.48
XLogP3
1.9
Consensus LogP
2.4
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.58
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)
-2.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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