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CAS 106896-49-5 Methyl 4-Amino-3-bromobenzoate molecular structure lightbox
CAS RN: 106896-49-5

Methyl 4-Amino-3-bromobenzoate

  • Product code: SSC-008383
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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: 10g, 5g, 25g, 1g, 100g, 500g
  • Available purity: ≥98%
  • Inventory rows with stock: 5
  • 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 106896-49-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥98% 5 In Stock Beijing Inquiry
5g ≥98% 3 In Stock Hong Kong Inquiry
25g ≥98% 3 In Stock Beijing Inquiry
1g ≥98% 2 In Stock Shenzhen Inquiry
100g ≥98% 2 In Stock Hong Kong Inquiry
500g ≥98% 0 Out of Stock Beijing Inquiry

106896-49-5 / methyl 4-amino-3-bromobenzoate

Methyl 4-amino-3-bromobenzoate | DTXSID70363932 | RefChem:157581

Standard CAS: 106896-49-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
106896-49-5
Multi CAS
Yes
Molecular Formula
C8H8BrNO2
Molecular Weight
230.060000
Exact Mass
228.973840
SMILES
COC(=O)C1=CC(=C(C=C1)N)Br
InChI
InChI=1S/C8H8BrNO2/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4H,10H2,1H3
InChIKey
AIUWAOALZYWQBX-UHFFFAOYSA-N
Synonyms
Methyl 4-amino-3-bromobenzoate DTXSID70363932 RefChem:157581 DTXCID60314978 628-549-7

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.89
TPSA
52.32

LogP / Solubility

WLOGP
1.82
MLOGP
1.6
XLogP3
2.8
Consensus LogP
2.07
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.76
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
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)
-2.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (95.1%): Toxic if swallowed [Danger Acute toxicity, oral] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P405, and P501

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