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CAS 1228631-15-9 1′-(tert-butoxycarbonyl)spiro[chroMan-4,4′-piperidine]-2-carboxylic acid molecular structure lightbox
CAS RN: 1228631-15-9

1′-(tert-butoxycarbonyl)spiro[chroMan-4,4′-piperidine]-2-carboxylic acid

  • Product code: SSC-026486
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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: 0.25g
  • 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 1228631-15-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

1228631-15-9 / 1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2,3-dihydrochromene-4,4'-piperidine]-2-carboxylic acid

Standard CAS: 1228631-15-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1228631-15-9
Multi CAS
No
Molecular Formula
C19H25NO5
Molecular Weight
347.400000
Exact Mass
347.173273
SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)CC(OC3=CC=CC=C23)C(=O)O
InChI
InChI=1S/C19H25NO5/c1-18(2,3)25-17(23)20-10-8-19(9-11-20)12-15(16(21)22)24-14-7-5-4-6-13(14)19/h4-7,15H,8-12H2,1-3H3,(H,21,22)
InChIKey
ORZDVRCNBGEZFG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
91.83
TPSA
76.07

LogP / Solubility

WLOGP
3.19
MLOGP
2.83
XLogP3
3.1
Consensus LogP
3.04
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.69
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)
-2.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4

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