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CAS 1025496-16-5 TERT-BUTOXYCARBONYLAMINO-(2,4-DIFLUORO-PHENYL)-ACETIC ACID molecular structure lightbox
CAS RN: 1025496-16-5

TERT-BUTOXYCARBONYLAMINO-(2,4-DIFLUORO-PHENYL)-ACETIC ACID

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251210 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: SSC-003802
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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 1025496-16-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1025496-16-5 / 2-(2,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

2-((tert-butoxycarbonyl)amino)-2-(2,4-difluorophenyl)acetic acid | MFCD07388901 | Benzeneacetic acid, alpha-[[(1,1-dimethylethoxy)carbonyl]amino]-2,4-difluoro-

Standard CAS: 1025496-16-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1025496-16-5
Multi CAS
No
Molecular Formula
C13H15F2NO4
Molecular Weight
287.260000
Exact Mass
287.096914
SMILES
CC(C)(C)OC(=O)NC(C1=C(C=C(C=C1)F)F)C(=O)O
InChI
InChI=1S/C13H15F2NO4/c1-13(2,3)20-12(19)16-10(11(17)18)8-5-4-7(14)6-9(8)15/h4-6,10H,1-3H3,(H,16,19)(H,17,18)
InChIKey
CVINMJDGSGBHTL-UHFFFAOYSA-N
Synonyms
2-((tert-butoxycarbonyl)amino)-2-(2,4-difluorophenyl)acetic acid MFCD07388901 Benzeneacetic acid, alpha-[[(1,1-dimethylethoxy)carbonyl]amino]-2,4-difluoro- 2-(tert-butoxycarbonylamino)-2-(2,4-difluorophenyl)acetic acid 2-{[(tert-butoxy)carbonyl]amino}-2-(2,4-difluorophenyl)acetic acid

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
66.1
TPSA
75.63

LogP / Solubility

WLOGP
2.62
MLOGP
2.31
XLogP3
2.4
Consensus LogP
2.44
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.06
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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