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CAS 1086398-20-0 TERT-BUTYL 7-CARBOXY-4-OXO-SPIRO[CHROMAN-2,4-PIPERIDINE]-1-CARBOXYLATE molecular structure lightbox
CAS RN: 1086398-20-0

TERT-BUTYL 7-CARBOXY-4-OXO-SPIRO[CHROMAN-2,4-PIPERIDINE]-1-CARBOXYLATE

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5 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251220 100mg Out of stock Inquiry
Batchno.20260320 1g Out of stock Inquiry
Batchno.20250317 250mg Out of stock Inquiry
Batchno.20260430 50mg Out of stock 8-10 business days Inquiry
Batchno.20260515 50mg In stock Shanghai, Tianjin Inquiry
  • Product code: starshine_CAS1086398-20-0
  • Purity/Analytical Methods: >99.0%
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1086398-20-0 / 1'-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-7-carboxylic acid

1'-(tert-Butoxycarbonyl)-4-oxospiro[chroman-2,4'-piperidine]-7-carboxylic acid | MFCD11501223 | tert-Butyl 7-carboxy-4-oxo-spiro[chroman-2,4'-piperidine]-1'-carboxylate

Standard CAS: 1086398-20-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1086398-20-0
Multi CAS
No
Molecular Formula
C19H23NO6
Molecular Weight
361.400000
Exact Mass
361.152537
SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)C3=C(O2)C=C(C=C3)C(=O)O
InChI
InChI=1S/C19H23NO6/c1-18(2,3)26-17(24)20-8-6-19(7-9-20)11-14(21)13-5-4-12(16(22)23)10-15(13)25-19/h4-5,10H,6-9,11H2,1-3H3,(H,22,23)
InChIKey
PHKCUIOZQOFQIL-UHFFFAOYSA-N
Synonyms
1'-(tert-Butoxycarbonyl)-4-oxospiro[chroman-2,4'-piperidine]-7-carboxylic acid MFCD11501223 tert-Butyl 7-carboxy-4-oxo-spiro[chroman-2,4'-piperidine]-1'-carboxylate BS-50877 CS-0199275

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
92.75
TPSA
93.14

LogP / Solubility

WLOGP
3.12
MLOGP
2.76
XLogP3
2.2
Consensus LogP
2.69
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.72
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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