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CAS 1190044-28-0 tert-butyl (4-hydroxytetrahydro-2H-thiopyran-4-yl)MethylcarbaMate molecular structure lightbox
CAS RN: 1190044-28-0

tert-butyl (4-hydroxytetrahydro-2H-thiopyran-4-yl)MethylcarbaMate

  • Product code: SSC-019273
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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 1190044-28-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1190044-28-0 / tert-butyl N-[(4-hydroxythian-4-yl)methyl]carbamate

tert-Butyl ((4-hydroxytetrahydro-2H-thiopyran-4-yl)methyl)carbamate | 4-[(Boc-amino)methyl]tetrahydro-2H-thiopyran-4-ol | SCHEMBL12905008

Standard CAS: 1190044-28-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1190044-28-0
Multi CAS
No
Molecular Formula
C11H21NO3S
Molecular Weight
247.360000
Exact Mass
247.124215
SMILES
CC(C)(C)OC(=O)NCC1(CCSCC1)O
InChI
InChI=1S/C11H21NO3S/c1-10(2,3)15-9(13)12-8-11(14)4-6-16-7-5-11/h14H,4-8H2,1-3H3,(H,12,13)
InChIKey
RBBODFRHIVPLCY-UHFFFAOYSA-N
Synonyms
tert-Butyl ((4-hydroxytetrahydro-2H-thiopyran-4-yl)methyl)carbamate 4-[(Boc-amino)methyl]tetrahydro-2H-thiopyran-4-ol SCHEMBL12905008 DTXSID401139577 MFCD22041908

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.91
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
65.75
TPSA
58.56

LogP / Solubility

WLOGP
1.77
MLOGP
1.56
XLogP3
1.3
Consensus LogP
1.54
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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