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CAS 117391-50-1 3-Amino-3-(3-bromophenyl)propionic Acid molecular structure lightbox
CAS RN: 117391-50-1

3-Amino-3-(3-bromophenyl)propionic Acid

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6 package records4 with current stock3 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260518 1g In stock Inquiry
Batchno.20250814 5g In stock Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260429 1g In stock Shanghai, Shandong Inquiry
Batchno.20260114 25g Out of stock 5-7 business days Inquiry
Batchno.20260314 5g In stock Shandong Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250722 1g / 5g / 25g / 100g Out of stock 5-7 business days Inquiry
  • Product code: SSC-017230
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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: 1g, 10g, 25g, 5g
  • Available purity: ≥97%
  • Inventory rows with stock: 3
  • 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 117391-50-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 5 In Stock Shenzhen Inquiry
10g ≥97% 1 In Stock Shenzhen Inquiry
25g ≥97% 1 In Stock Shenzhen Inquiry
5g ≥97% 0 Out of Stock Hong Kong Inquiry

117391-50-1 / 3-amino-3-(3-bromophenyl)propanoic acid

3-amino-3-(3-bromophenyl)propanoic acid | DTXSID90950247 | RefChem:497108

Standard CAS: 117391-50-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
117391-50-1
Multi CAS
Yes
Molecular Formula
C9H10BrNO2
Molecular Weight
244.080000
Exact Mass
242.989490
SMILES
C1=CC(=CC(=C1)Br)C(CC(=O)O)N
InChI
InChI=1S/C9H10BrNO2/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)
InChIKey
RLYAXKJHJUXZOT-UHFFFAOYSA-N
Synonyms
3-amino-3-(3-bromophenyl)propanoic acid DTXSID90950247 RefChem:497108 DTXCID20893451 837-014-9

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
53.32
TPSA
63.32

LogP / Solubility

WLOGP
1.92
MLOGP
1.7
XLogP3
-1.3
Consensus LogP
0.77
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.2
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.84

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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