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CAS 1213632-12-2 METHYL (2S)-2-AMINO-3-(2-FLUORO-4-METHYLPHENYL)PROPANOATE molecular structure lightbox
CAS RN: 1213632-12-2

METHYL (2S)-2-AMINO-3-(2-FLUORO-4-METHYLPHENYL)PROPANOATE

  • Product code: SSC-023452
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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 1213632-12-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1213632-12-2 / methyl (2S)-2-amino-3-(2-fluoro-4-methylphenyl)propanoate

methyl (2S)-2-amino-3-(2-fluoro-4-methylphenyl)propanoate | (S)-Methyl 2-amino-3-(2-fluoro-4-methylphenyl)propanoate | MFCD09255864

Standard CAS: 1213632-12-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1213632-12-2
Multi CAS
Yes
Molecular Formula
C11H14FNO2
Molecular Weight
211.230000
Exact Mass
211.100857
SMILES
CC1=CC(=C(C=C1)C[C@@H](C(=O)OC)N)F
InChI
InChI=1S/C11H14FNO2/c1-7-3-4-8(9(12)5-7)6-10(13)11(14)15-2/h3-5,10H,6,13H2,1-2H3/t10-/m0/s1
InChIKey
AFWVPBNGGZFFEJ-JTQLQIEISA-N
Synonyms
methyl (2S)-2-amino-3-(2-fluoro-4-methylphenyl)propanoate (S)-Methyl 2-amino-3-(2-fluoro-4-methylphenyl)propanoate MFCD09255864 Methyl 2-fluoro-4-methyl-L-phenylalaninate AKOS025243087

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.83
TPSA
52.32

LogP / Solubility

WLOGP
1.18
MLOGP
1.04
XLogP3
1.7
Consensus LogP
1.31
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.37
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)
-3.17

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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