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CAS 1213206-88-2 L-Phenylalanine,4-bromo-2-fluoro- molecular structure lightbox
CAS RN: 1213206-88-2

L-Phenylalanine,4-bromo-2-fluoro-

  • Product code: SSC-023279
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1213206-88-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 1 In Stock Beijing Inquiry
0.25g ≥95% 1 In Stock Shanghai Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1213206-88-2 / (2S)-2-amino-3-(4-bromo-2-fluorophenyl)propanoic acid

4-Bromo-2-fluoro-DL-phenylalanine | DL-4-Bromo-2-fluoropenylalanine | 2-amino-3-(4-bromo-2-fluorophenyl)propanoic acid

Standard CAS: 1213206-88-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1213206-88-2
Multi CAS
Yes
Molecular Formula
C9H9BrFNO2
Molecular Weight
262.080000
Exact Mass
260.980070
SMILES
C1=CC(=C(C=C1Br)F)C[C@@H](C(=O)O)N
InChI
InChI=1S/C9H9BrFNO2/c10-6-2-1-5(7(11)4-6)3-8(12)9(13)14/h1-2,4,8H,3,12H2,(H,13,14)/t8-/m0/s1
InChIKey
MQJFVIRBPSXVRP-QMMMGPOBSA-N
Synonyms
4-Bromo-2-fluoro-DL-phenylalanine DL-4-Bromo-2-fluoropenylalanine 2-amino-3-(4-bromo-2-fluorophenyl)propanoic acid MFCD04070641 4-Bromo-2-fluorophenylalanine

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
53.42
TPSA
63.32

LogP / Solubility

WLOGP
1.54
MLOGP
1.36
XLogP3
-0.6
Consensus LogP
0.77
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.22

Drug-likeness / Medicinal Chemistry

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

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