![CAS 1172623-98-1 tert-butyl [(2R,3S)-2-(2,5-difluorophenyl)-3,4-dihydro-2H-pyran-3-yl]carbaMate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1172623-98-1.gif)
CAS RN: 1172623-98-1
tert-butyl [(2R,3S)-2-(2,5-difluorophenyl)-3,4-dihydro-2H-pyran-3-yl]carbaMate
- Product code: SSC-017130
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: 5g, 25g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
1172623-98-1 / tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-3,4-dihydro-2H-pyran-3-yl]carbamate
SCHEMBL12761895
Basic Information
CAS
1172623-98-1
Multi CAS
Yes
Molecular Formula
C16H19F2NO3
Molecular Weight
311.320000
Exact Mass
311.133300
SMILES
CC(C)(C)OC(=O)N[C@H]1CC=CO[C@@H]1C2=C(C=CC(=C2)F)F
InChI
InChI=1S/C16H19F2NO3/c1-16(2,3)22-15(20)19-13-5-4-8-21-14(13)11-9-10(17)6-7-12(11)18/h4,6-9,13-14H,5H2,1-3H3,(H,19,20)/t13-,14+/m0/s1
InChIKey
OLXPRJZWYJVTID-UONOGXRCSA-N
Synonyms
SCHEMBL12761895
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
77.1
TPSA
47.56
LogP / Solubility
WLOGP
3.83
MLOGP
3.39
XLogP3
3.3
Consensus LogP
3.51
Log S (ESOL)
-4.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.88
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.11
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)
-1.9
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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