![CAS 1172717-60-0 3,3-diMethyl-3H-spiro[isobenzofuran-1,4′-piperidine] hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1172717-60-0.gif)
CAS RN: 1172717-60-0
3,3-diMethyl-3H-spiro[isobenzofuran-1,4′-piperidine] hydrochloride
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260201 | 50mg / 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1172717-60-0
- Purity/Analytical Methods: >99.0%
1172717-60-0 / 3,3-dimethylspiro[2-benzofuran-1,4'-piperidine];hydrochloride
3,3-dimethyl-3H-spiro[isobenzofuran-1,4'-piperidine] hydrochloride | 3,3-Dimethyl-3H-spiro[benzo[c]furan-1,4'-piperidine] hydrochloride | 3,3-dimethyl-3H-spiro[2-benzofuran-1,4'-piperidine] hydrochloride
Basic Information
CAS
1172717-60-0
Multi CAS
No
Molecular Formula
C14H20ClNO
Molecular Weight
253.770000
Exact Mass
253.123342
SMILES
CC1(C2=CC=CC=C2C3(O1)CCNCC3)C.Cl
InChI
InChI=1S/C14H19NO.ClH/c1-13(2)11-5-3-4-6-12(11)14(16-13)7-9-15-10-8-14;/h3-6,15H,7-10H2,1-2H3;1H
InChIKey
WKKLXFVOJPJHAE-UHFFFAOYSA-N
Synonyms
3,3-dimethyl-3H-spiro[isobenzofuran-1,4'-piperidine] hydrochloride
3,3-Dimethyl-3H-spiro[benzo[c]furan-1,4'-piperidine] hydrochloride
3,3-dimethyl-3H-spiro[2-benzofuran-1,4'-piperidine] hydrochloride
MFCD11869754
3,3-dimethylspiro[2-benzofuran-1,4'-piperidine];hydrochloride
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.57
H-bond acceptors
2
H-bond donors
1
Molar refractivity
71.58
TPSA
21.26
LogP / Solubility
WLOGP
2.95
MLOGP
2.6
XLogP3
2.95
Consensus LogP
2.83
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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