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CAS 2095886-80-7 Pentanoic acid, 2-amino-5,5-difluoro-4,4-dimethyl-, (2S)- molecular structure lightbox
CAS RN: 2095886-80-7

Pentanoic acid, 2-amino-5,5-difluoro-4,4-dimethyl-, (2S)-

  • Product code: SSC-099391
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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: 0.1g
  • 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 2095886-80-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry

2095886-80-7 / (2S)-2-amino-5,5-difluoro-4,4-dimethylpentanoic acid

Standard CAS: 2095886-80-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2095886-80-7
Multi CAS
No
Molecular Formula
C7H13F2NO2
Molecular Weight
181.180000
Exact Mass
181.091435
SMILES
CC(C)(C[C@@H](C(=O)O)N)C(F)F
InChI
InChI=1S/C7H13F2NO2/c1-7(2,6(8)9)3-4(10)5(11)12/h4,6H,3,10H2,1-2H3,(H,11,12)/t4-/m0/s1
InChIKey
HRFIMCJTDKEPPV-BYPYZUCNSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.86
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
40.01
TPSA
63.32

LogP / Solubility

WLOGP
1.08
MLOGP
0.95
XLogP3
-1
Consensus LogP
0.34
Log S (ESOL)
-1.38
Class (ESOL)
Soluble
Log S (Ali)
-1.83
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.21
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)
-3.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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