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CAS 1172623-96-9 tert-butyl 1-(2,5-difluorophenyl)-1-oxopent-4-yn-2-ylcarbaMate molecular structure lightbox
CAS RN: 1172623-96-9

tert-butyl 1-(2,5-difluorophenyl)-1-oxopent-4-yn-2-ylcarbaMate

  • Product code: SSC-017129
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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, 5g
  • Available purity: ＞97%
  • 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 1172623-96-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

1172623-96-9 / tert-butyl N-[1-(2,5-difluorophenyl)-1-oxopent-4-yn-2-yl]carbamate

1,1-Dimethylethyl N-[1-(2,5-difluorobenzoyl)-3-butyn-1-yl]carbamate | 1,1-Dimethylethyl N-(1-(2,5-difluorobenzoyl)-3-butyn-1-yl)carbamate | RefChem:213980

Standard CAS: 1172623-96-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1172623-96-9
Multi CAS
No
Molecular Formula
C16H17F2NO3
Molecular Weight
309.310000
Exact Mass
309.117650
SMILES
CC(C)(C)OC(=O)NC(CC#C)C(=O)C1=C(C=CC(=C1)F)F
InChI
InChI=1S/C16H17F2NO3/c1-5-6-13(19-15(21)22-16(2,3)4)14(20)11-9-10(17)7-8-12(11)18/h1,7-9,13H,6H2,2-4H3,(H,19,21)
InChIKey
FCPUEOMVOKWZQD-UHFFFAOYSA-N
Synonyms
1,1-Dimethylethyl N-[1-(2,5-difluorobenzoyl)-3-butyn-1-yl]carbamate 1,1-Dimethylethyl N-(1-(2,5-difluorobenzoyl)-3-butyn-1-yl)carbamate RefChem:213980 tert-Butyl (1-(2,5-difluorophenyl)-1-oxopent-4-yn-2-yl)carbamate MFCD24470976

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
77.3
TPSA
55.4

LogP / Solubility

WLOGP
3.06
MLOGP
2.71
XLogP3
3.2
Consensus LogP
2.99
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.31
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)
-2.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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