![CAS 1160247-75-5 1′-(TERT-BUTOXYCARBONYL)SPIRO[CHROMENE-2,4′-PIPERIDINE]-4-CARBOXYLIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1160247-75-5.gif)
CAS RN: 1160247-75-5
1′-(TERT-BUTOXYCARBONYL)SPIRO[CHROMENE-2,4′-PIPERIDINE]-4-CARBOXYLIC ACID
- Product code: SSC-016089
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: 1g
- Available purity: ＞95%
- 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 |
|---|---|---|---|---|
| 1g | ＞95% | 0 Out of Stock | Shanghai | Inquiry |
1160247-75-5 / 1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-4-carboxylic acid
1'-(tert-Butoxycarbonyl)spiro[chromene-2,4'-piperidine]-4-carboxylic acid | MFCD12198635 | 1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-4-carboxylic acid
Basic Information
CAS
1160247-75-5
Multi CAS
Yes
Molecular Formula
C19H23NO5
Molecular Weight
345.400000
Exact Mass
345.157623
SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)C=C(C3=CC=CC=C3O2)C(=O)O
InChI
InChI=1S/C19H23NO5/c1-18(2,3)25-17(23)20-10-8-19(9-11-20)12-14(16(21)22)13-6-4-5-7-15(13)24-19/h4-7,12H,8-11H2,1-3H3,(H,21,22)
InChIKey
SSYZMMRKSFBCAV-UHFFFAOYSA-N
Synonyms
1'-(tert-Butoxycarbonyl)spiro[chromene-2,4'-piperidine]-4-carboxylic acid
MFCD12198635
1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-4-carboxylic acid
1'-[(tert-butoxy)carbonyl]spiro[chromene-2,4'-piperidine]-4-carboxylate
Spiro[2H-1-benzopyran-2,4'-piperidine]-1',4-dicarboxylic acid, 1'-(1,1-dimethylethyl) ester
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
92.45
TPSA
76.07
LogP / Solubility
WLOGP
3.32
MLOGP
2.94
XLogP3
2.7
Consensus LogP
2.99
Log S (ESOL)
-4.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.78
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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