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CAS 104115-76-6 3-Methoxynaphthalene-2-boronic acid molecular structure lightbox
CAS RN: 104115-76-6

3-Methoxynaphthalene-2-boronic acid

  • Product code: SSC-005888
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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: 100g
  • 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 104115-76-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ＞97% 0 Out of Stock Shenzhen Inquiry

104115-76-6 / (3-methoxynaphthalen-2-yl)boronic acid

3-Methoxynaphthalene-2-boronic acid | DTXSID20447231 | RefChem:280521

Standard CAS: 104115-76-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
104115-76-6
Multi CAS
Yes
Molecular Formula
C11H11BO3
Molecular Weight
202.020000
Exact Mass
202.080124
SMILES
B(C1=CC2=CC=CC=C2C=C1OC)(O)O
InChI
InChI=1S/C11H11BO3/c1-15-11-7-9-5-3-2-4-8(9)6-10(11)12(13)14/h2-7,13-14H,1H3
InChIKey
RHNSMLZROCLQBJ-UHFFFAOYSA-N
Synonyms
3-Methoxynaphthalene-2-boronic acid DTXSID20447231 RefChem:280521 DTXCID20398052 802-028-6

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
60.33
TPSA
49.69

LogP / Solubility

WLOGP
0.53
MLOGP
0.47
XLogP3
0.53
Consensus LogP
0.51
Log S (ESOL)
-1.79
Class (ESOL)
Soluble
Log S (Ali)
-1.6
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.65
Class (SILICOS-IT)
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)
-3.58

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 (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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