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CAS 99359-33-8 METHYL (2S)-2-AMINO-3-(4-BROMOPHENYL)PROPANOATE molecular structure lightbox
CAS RN: 99359-33-8

METHYL (2S)-2-AMINO-3-(4-BROMOPHENYL)PROPANOATE

  • Product code: SSC-213116
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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 99359-33-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

99359-33-8 / methyl 2-amino-3-(4-bromophenyl)propanoate

Standard CAS: 99359-33-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
99359-33-8
Multi CAS
Yes
Molecular Formula
BC10H12O2Rn
Molecular Weight
258.110000
Exact Mass
257.005140
InChI
InChI=1S/C10H12BrNO2/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7/h2-5,9H,6,12H2,1H3/t9-/m0/s1
InChIKey
YQWYXOBDKUWXCE-VIFPVBQESA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.84
TPSA
52.32

LogP / Solubility

WLOGP
1.49
MLOGP
1.32
XLogP3
1.9
Consensus LogP
1.57
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.24

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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