CAS RN: 1036990-22-3
1,3,2-Dioxaborolane, 2-(3-methoxy-5-nitrophenyl)-4,4,5,5-tetramethyl-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250120 | 100mg / 250mg / 1g / 5g / 25g | Out of stock | 3-5 business days | Inquiry |
- Product code: starshine_CAS1036990-22-3
- Purity/Analytical Methods: >99.0%
1036990-22-3 / 2-(3-methoxy-5-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
2-(3-methoxy-5-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | 1,3,2-Dioxaborolane, 2-(3-methoxy-5-nitrophenyl)-4,4,5,5-tetramethyl- | MFCD22493664
Basic Information
CAS
1036990-22-3
Multi CAS
No
Molecular Formula
C13H18BNO5
Molecular Weight
279.100000
Exact Mass
279.127803
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)OC)[N+](=O)[O-]
InChI
InChI=1S/C13H18BNO5/c1-12(2)13(3,4)20-14(19-12)9-6-10(15(16)17)8-11(7-9)18-5/h6-8H,1-5H3
InChIKey
HXMBAEKXJMPQAA-UHFFFAOYSA-N
Synonyms
2-(3-methoxy-5-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
1,3,2-Dioxaborolane, 2-(3-methoxy-5-nitrophenyl)-4,4,5,5-tetramethyl-
MFCD22493664
SCHEMBL13336427
HXMBAEKXJMPQAA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
75.36
TPSA
70.83
LogP / Solubility
WLOGP
1.9
MLOGP
1.68
XLogP3
1.9
Consensus LogP
1.83
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
Class (SILICOS-IT)
Poorly 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)
-3.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
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]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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