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CAS 106291-80-9 Methyl 4-Bromo-3-hydroxybenzoate molecular structure lightbox
CAS RN: 106291-80-9

Methyl 4-Bromo-3-hydroxybenzoate

  • Product code: SSC-008034
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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, 500g
  • Available purity: >97%
  • 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 106291-80-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 5 In Stock Shanghai Inquiry
5g >97% 5 In Stock Shenzhen Inquiry
10g >97% 5 In Stock Beijing Inquiry
25g >97% 4 In Stock Shenzhen Inquiry
100g >97% 1 In Stock Shenzhen Inquiry
500g >97% 0 Out of Stock Hong Kong Inquiry

106291-80-9 / methyl 4-bromo-3-hydroxybenzoate

methyl 4-bromo-3-hydroxybenzoate | DTXSID10423741 | RefChem:157599

Standard CAS: 106291-80-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
106291-80-9
Multi CAS
Yes
Molecular Formula
C8H7BrO3
Molecular Weight
231.040000
Exact Mass
229.957860
SMILES
COC(=O)C1=CC(=C(C=C1)Br)O
InChI
InChI=1S/C8H7BrO3/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,10H,1H3
InChIKey
VYOFPLOREOHCDP-UHFFFAOYSA-N
Synonyms
methyl 4-bromo-3-hydroxybenzoate DTXSID10423741 RefChem:157599 DTXCID80374579 689-860-1

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
47.15
TPSA
46.53

LogP / Solubility

WLOGP
1.94
MLOGP
1.71
XLogP3
2.4
Consensus LogP
2.02
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.89
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)
-2.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
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 (66.7%): 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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