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CAS 958575-85-4 Spiro[2H-1-benzopyran-2,4′-piperidine]-1′-carboxylic acid, 3,4-dihydro-6-Methyl-4-oxo-, 1,1-diMethylethyl ester molecular structure lightbox
CAS RN: 958575-85-4

Spiro[2H-1-benzopyran-2,4′-piperidine]-1′-carboxylic acid, 3,4-dihydro-6-Methyl-4-oxo-, 1,1-diMethylethyl ester

  • Product code: SSC-211521
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 958575-85-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

958575-85-4 / tert-butyl 6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate

Standard CAS: 958575-85-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
958575-85-4
Multi CAS
No
Molecular Formula
C19H25NO4
Molecular Weight
331.400000
Exact Mass
331.178358
InChI
InChI=1S/C19H25NO4/c1-13-5-6-16-14(11-13)15(21)12-19(23-16)7-9-20(10-8-19)17(22)24-18(2,3)4/h5-6,11H,7-10,12H2,1-4H3
InChIKey
SBLPVMNSMSYIPK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
90.53
TPSA
55.84

LogP / Solubility

WLOGP
3.73
MLOGP
3.3
XLogP3
3
Consensus LogP
3.34
Log S (ESOL)
-4.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.91
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.09

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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