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CAS 114874-99-6 2-Amino-4,5-dihydroxybenzoic acid molecular structure lightbox
CAS RN: 114874-99-6

2-Amino-4,5-dihydroxybenzoic acid

  • Product code: SSC-014602
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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, 0.1g, 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 4
  • 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 114874-99-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 3 In Stock Shenzhen Inquiry
5g ≥95% 2 In Stock Hong Kong Inquiry
10g ≥95% 2 In Stock Beijing Inquiry
0.1g ≥95% 1 In Stock Shenzhen Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

114874-99-6 / 2-amino-4,5-dihydroxybenzoic acid

2-Amino-4,5-dihydroxybenzoic acid | RefChem:463997 | 874-606-6

Standard CAS: 114874-99-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
114874-99-6
Multi CAS
Yes
Molecular Formula
C7H7NO4
Molecular Weight
169.130000
Exact Mass
169.037508
SMILES
C1=C(C(=CC(=C1O)O)N)C(=O)O
InChI
InChI=1S/C7H7NO4/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2,9-10H,8H2,(H,11,12)
InChIKey
XBLOQICXEUCEPK-UHFFFAOYSA-N
Synonyms
2-Amino-4,5-dihydroxybenzoic acid RefChem:463997 874-606-6 Benzoic acid, 2-amino-4,5-dihydroxy- MFCD14583132

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
4
Molar refractivity
41.14
TPSA
103.78

LogP / Solubility

WLOGP
0.38
MLOGP
0.33
XLogP3
0.6
Consensus LogP
0.44
Log S (ESOL)
-1.43
Class (ESOL)
Soluble
Log S (Ali)
-1.22
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.19
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.48

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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