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CAS 1072960-82-7 2-(4-(Hydroxymethyl)phenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione molecular structure lightbox
CAS RN: 1072960-82-7

2-(4-(Hydroxymethyl)phenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260606 100g Out of stock Inquiry
Batchno.20250702 1g In stock Shanghai, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250730 25g In stock Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260410 5g In stock Shanghai, Tianjin, Wuhan, Chengdu Inquiry
  • Product code: starshine_CAS1072960-82-7
  • Purity/Analytical Methods: >99.0%
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1072960-82-7 / 2-[4-(hydroxymethyl)phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

4-(Hydroxymethyl)phenylboronic acid MIDA ester | 2-(4-(Hydroxymethyl)phenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione | 2-[4-(Hydroxymethyl)phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

Standard CAS: 1072960-82-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1072960-82-7
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=C(C=C2)CO
InChI
InChI=1S/C12H14BNO5/c1-14-6-11(16)18-13(19-12(17)7-14)10-4-2-9(8-15)3-5-10/h2-5,15H,6-8H2,1H3
InChIKey
VWETVQJDIKPYID-UHFFFAOYSA-N
Synonyms
4-(Hydroxymethyl)phenylboronic acid MIDA ester 2-(4-(Hydroxymethyl)phenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione 2-[4-(Hydroxymethyl)phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione 4H-1,3,6,2-Dioxazaborocine-4,8(5H)-dione, dihydro-2-[4-(hydroxymethyl)phenyl]-6-methyl- MFCD11215229

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
67.43
TPSA
76.07

LogP / Solubility

WLOGP
-1.09
MLOGP
-0.96
XLogP3
-1.09
Consensus LogP
-1.05
Log S (ESOL)
-0.88
Class (ESOL)
Very soluble
Log S (Ali)
-0.93
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.7
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-5.1

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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