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CAS 1039031-55-4 (2S)-2-AMINO-3-(2-FLUORO-4-METHYLPHENYL)PROPANOIC ACID molecular structure lightbox
CAS RN: 1039031-55-4

(2S)-2-AMINO-3-(2-FLUORO-4-METHYLPHENYL)PROPANOIC ACID

  • Product code: SSC-005570
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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 1039031-55-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

1039031-55-4 / (2S)-2-amino-3-(2-fluoro-4-methylphenyl)propanoic acid

2-amino-3-(2-fluoro-4-methylphenyl)propanoic acid | 2-Fluoro-4-methyl-DL-phenylalanine | MFCD04116029

Standard CAS: 1039031-55-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1039031-55-4
Multi CAS
Yes
Molecular Formula
C10H12FNO2
Molecular Weight
197.210000
Exact Mass
197.085207
SMILES
CC1=CC(=C(C=C1)C[C@@H](C(=O)O)N)F
InChI
InChI=1S/C10H12FNO2/c1-6-2-3-7(8(11)4-6)5-9(12)10(13)14/h2-4,9H,5,12H2,1H3,(H,13,14)/t9-/m0/s1
InChIKey
ZWMXOQFVRKESMD-VIFPVBQESA-N
Synonyms
2-amino-3-(2-fluoro-4-methylphenyl)propanoic acid 2-Fluoro-4-methyl-DL-phenylalanine MFCD04116029 (S)-2-Amino-3-(2-fluoro-4-methyl-phenyl)-propionic acid (S)-2-Amino-3-(2-fluoro-4-methylphenyl)propanoic acid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
50.45
TPSA
63.32

LogP / Solubility

WLOGP
1.09
MLOGP
0.96
XLogP3
-0.9
Consensus LogP
0.38
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-1.96
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)
-3.15

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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