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CAS 252357-43-0 (R,S)-Boc-2-amino-4,4-difluoro-butyric acid molecular structure lightbox
CAS RN: 252357-43-0

(R,S)-Boc-2-amino-4,4-difluoro-butyric acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250716 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS252357-43-0
  • Purity/Analytical Methods: >99.0%
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252357-43-0 / 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

Standard CAS: 252357-43-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
252357-43-0
Multi CAS
No
Molecular Formula
C9H15F2NO4
Molecular Weight
239.220000
Exact Mass
239.096914
SMILES
CC(C)(C)OC(=O)NC(CC(F)F)C(=O)O
InChI
InChI=1S/C9H15F2NO4/c1-9(2,3)16-8(15)12-5(7(13)14)4-6(10)11/h5-6H,4H2,1-3H3,(H,12,15)(H,13,14)
InChIKey
UCCLBCNDXKDPDT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.78
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
51.41
TPSA
75.63

LogP / Solubility

WLOGP
1.62
MLOGP
1.43
XLogP3
1.8
Consensus LogP
1.62
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
Class (SILICOS-IT)
Poorly 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)
-3.03

Drug-likeness / Medicinal Chemistry

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

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