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CAS 1013-80-5 4-Bromo-2-naphthoic acid molecular structure lightbox
CAS RN: 1013-80-5

4-Bromo-2-naphthoic acid

  • Product code: SSC-002143
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1013-80-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

1013-80-5 / 4-bromonaphthalene-2-carboxylic acid

4-bromonaphthalene-2-carboxylic acid | RefChem:520520 | 821-532-7

Standard CAS: 1013-80-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1013-80-5
Multi CAS
Yes
Molecular Formula
C11H7BrO2
Molecular Weight
251.080000
Exact Mass
249.962940
SMILES
C1=CC=C2C(=C1)C=C(C=C2Br)C(=O)O
InChI
InChI=1S/C11H7BrO2/c12-10-6-8(11(13)14)5-7-3-1-2-4-9(7)10/h1-6H,(H,13,14)
InChIKey
MSWOSGXPFKDJRE-UHFFFAOYSA-N
Synonyms
4-bromonaphthalene-2-carboxylic acid RefChem:520520 821-532-7 4-bromo-2-naphthoic acid 2-Naphthalenecarboxylic acid, 4-bromo-

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
58.61
TPSA
37.3

LogP / Solubility

WLOGP
3.3
MLOGP
2.91
XLogP3
2.9
Consensus LogP
3.04
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.15
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.91

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
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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