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CAS 1242137-20-7 N-[4-(AMinocarbonyl)-3-fluorophenyl]-2-Methylalanine molecular structure lightbox
CAS RN: 1242137-20-7

N-[4-(AMinocarbonyl)-3-fluorophenyl]-2-Methylalanine

  • Product code: SSC-028052
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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 1242137-20-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry

1242137-20-7 / 2-(4-carbamoyl-3-fluoroanilino)-2-methylpropanoic acid

Standard CAS: 1242137-20-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1242137-20-7
Multi CAS
No
Molecular Formula
C11H13FN2O3
Molecular Weight
240.230000
Exact Mass
240.091020
SMILES
CC(C)(C(=O)O)NC1=CC(=C(C=C1)C(=O)N)F
InChI
InChI=1S/C11H13FN2O3/c1-11(2,10(16)17)14-6-3-4-7(9(13)15)8(12)5-6/h3-5,14H,1-2H3,(H2,13,15)(H,16,17)
InChIKey
XBQJUHYDJFUQBE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
60.26
TPSA
92.42

LogP / Solubility

WLOGP
1.2
MLOGP
1.06
XLogP3
1.1
Consensus LogP
1.12
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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