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CAS 1104636-71-6 3-Methoxyphenylboronic acid MIDA ester molecular structure lightbox
CAS RN: 1104636-71-6

3-Methoxyphenylboronic acid MIDA ester

  • Product code: SSC-011531
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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 1104636-71-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1104636-71-6 / 2-(3-methoxyphenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

2-(3-methoxyphenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione | DTXSID10693629 | RefChem:251614

Standard CAS: 1104636-71-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1104636-71-6
Multi CAS
Yes
Molecular Formula
C12H14BNO5
Molecular Weight
263.060000
Exact Mass
263.096503
SMILES
B1(OC(=O)CN(CC(=O)O1)C)C2=CC(=CC=C2)OC
InChI
InChI=1S/C12H14BNO5/c1-14-7-11(15)18-13(19-12(16)8-14)9-4-3-5-10(6-9)17-2/h3-6H,7-8H2,1-2H3
InChIKey
BIXVKIPQNJRPKQ-UHFFFAOYSA-N
Synonyms
2-(3-methoxyphenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione DTXSID10693629 RefChem:251614 DTXCID10644378 MFCD11215227

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
68.06
TPSA
65.07

LogP / Solubility

WLOGP
-0.58
MLOGP
-0.5
XLogP3
-0.58
Consensus LogP
-0.55
Log S (ESOL)
-1.21
Class (ESOL)
Soluble
Log S (Ali)
-1.3
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.13
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
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)
-4.73

Drug-likeness / Medicinal Chemistry

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

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