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CAS 104670-74-8 Benzoic acid, 2-amino-3-bromo-, methyl ester molecular structure lightbox
CAS RN: 104670-74-8

Benzoic acid, 2-amino-3-bromo-, methyl ester

  • Product code: SSC-006419
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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, 5g, 10g, 25g, 100g
  • 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 104670-74-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 4 In Stock Hong Kong Inquiry
5g ≥95% 1 In Stock Shenzhen Inquiry
10g ≥95% 0 Out of Stock Shenzhen Inquiry
25g ≥95% 0 Out of Stock Shenzhen Inquiry
100g ≥95% 0 Out of Stock Hong Kong Inquiry

104670-74-8 / methyl 2-amino-3-bromobenzoate

METHYL 2-AMINO-3-BROMOBENZOATE | DTXSID60469497 | RefChem:354013

Standard CAS: 104670-74-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
104670-74-8
Multi CAS
No
Molecular Formula
C8H8BrNO2
Molecular Weight
230.060000
Exact Mass
228.973840
SMILES
COC(=O)C1=C(C(=CC=C1)Br)N
InChI
InChI=1S/C8H8BrNO2/c1-12-8(11)5-3-2-4-6(9)7(5)10/h2-4H,10H2,1H3
InChIKey
FGSIUBWPZRBMOC-UHFFFAOYSA-N
Synonyms
METHYL 2-AMINO-3-BROMOBENZOATE DTXSID60469497 RefChem:354013 DTXCID50420315 973-617-4

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
2.6
Consensus LogP
2.01
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)
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 (50%): 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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