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CAS 881657-41-6 Carbamic acid, N-[(3R,6S)-6-ethynyltetrahydro-2H-pyran-3-yl]-, 1,1-dimethylethyl ester molecular structure lightbox
CAS RN: 881657-41-6

Carbamic acid, N-[(3R,6S)-6-ethynyltetrahydro-2H-pyran-3-yl]-, 1,1-dimethylethyl ester

  • Product code: SSC-198650
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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 881657-41-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

881657-41-6 / tert-butyl N-[(3R,6S)-6-ethynyloxan-3-yl]carbamate

Standard CAS: 881657-41-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
881657-41-6
Multi CAS
Yes
Molecular Formula
C12H19NO3
Molecular Weight
225.280000
Exact Mass
225.136493
InChI
InChI=1S/C12H19NO3/c1-5-10-7-6-9(8-15-10)13-11(14)16-12(2,3)4/h1,9-10H,6-8H2,2-4H3,(H,13,14)/t9-,10-/m1/s1
InChIKey
MHWXWINFGYHRDC-NXEZZACHSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.96
TPSA
47.56

LogP / Solubility

WLOGP
1.69
MLOGP
1.49
XLogP3
1.5
Consensus LogP
1.56
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
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)
-2.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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