[email protected]
CAS 1287221-37-7 2-(3-Iodophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione molecular structure lightbox
CAS RN: 1287221-37-7

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

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251221 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1287221-37-7
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1287221-37-7 / 2-(3-iodophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

Standard CAS: 1287221-37-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1287221-37-7
Multi CAS
No
Molecular Formula
C11H11BINO4
Molecular Weight
358.930000
Exact Mass
358.982590
SMILES
B1(OC(=O)CN(CC(=O)O1)C)C2=CC(=CC=C2)I
InChI
InChI=1S/C11H11BINO4/c1-14-6-10(15)17-12(18-11(16)7-14)8-3-2-4-9(13)5-8/h2-5H,6-7H2,1H3
InChIKey
GEXCTPQCJMYLNP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
74.23
TPSA
55.84

LogP / Solubility

WLOGP
0.02
MLOGP
0.04
XLogP3
0.02
Consensus LogP
0.03
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.13
Class (SILICOS-IT)
Moderately 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)
-4.9

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

Customers Also Viewed

Get In Touch

Contact Us