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CAS 1213112-01-6 METHYL (2S)-2-AMINO-3-(4-BROMO-2-FLUOROPHENYL)PROPANOATE molecular structure lightbox
CAS RN: 1213112-01-6

METHYL (2S)-2-AMINO-3-(4-BROMO-2-FLUOROPHENYL)PROPANOATE

  • Product code: SSC-023238
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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 1213112-01-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

1213112-01-6 / methyl (2S)-2-amino-3-(4-bromo-2-fluorophenyl)propanoate

methyl 2-amino-3-(4-bromo-2-fluorophenyl)propanoate | Methyl (S)-2-amino-3-(4-bromo-2-fluorophenyl)propanoate | MFCD19661155

Standard CAS: 1213112-01-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1213112-01-6
Multi CAS
Yes
Molecular Formula
C10H11BrFNO2
Molecular Weight
276.100000
Exact Mass
274.995720
SMILES
COC(=O)[C@H](CC1=C(C=C(C=C1)Br)F)N
InChI
InChI=1S/C10H11BrFNO2/c1-15-10(14)9(13)4-6-2-3-7(11)5-8(6)12/h2-3,5,9H,4,13H2,1H3/t9-/m0/s1
InChIKey
ZVRVNDVYGDWWHN-VIFPVBQESA-N
Synonyms
methyl 2-amino-3-(4-bromo-2-fluorophenyl)propanoate Methyl (S)-2-amino-3-(4-bromo-2-fluorophenyl)propanoate MFCD19661155 AKOS013465477 methyl2-amino-3-(4-bromo-2-fluorophenyl)propanoate

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.8
TPSA
52.32

LogP / Solubility

WLOGP
1.63
MLOGP
1.44
XLogP3
2
Consensus LogP
1.69
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.17
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)
-3.25

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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