CAS RN: 208390-39-0
2-(3,4-DIMETHYLPHENYL)-1,3,2-DIOXABORINANE
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: starshine_CAS208390-39-0
- Purity/Analytical Methods: >99.0%
208390-39-0 / 2-(3,4-dimethylphenyl)-1,3,2-dioxaborinane
Basic Information
CAS
208390-39-0
Multi CAS
No
Molecular Formula
C11H15BO2
Molecular Weight
190.050000
Exact Mass
190.116510
SMILES
B1(OCCCO1)C2=CC(=C(C=C2)C)C
InChI
InChI=1S/C11H15BO2/c1-9-4-5-11(8-10(9)2)12-13-6-3-7-14-12/h4-5,8H,3,6-7H2,1-2H3
InChIKey
CCIUKBNSPVDPBE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
57.83
TPSA
18.46
LogP / Solubility
WLOGP
1.44
MLOGP
1.26
XLogP3
1.44
Consensus LogP
1.38
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.21
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)
-2.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
METHYL CIS-5-EICOSENOATE
- CAS RN: 20839-34-3
- Product Code: starshine_CAS20839-34-3
- Purity/Analytical method: >99.0%
-
-
2-Furancarboxylicacid,5-methyl-,hydrazide(9CI)
- CAS RN: 20842-19-7
- Product Code: SSC-097981
-
TRANS-ETHYL 4-AMINOCYCLOHEXANECARBOXYLATE HYDROCHLORIDE
- CAS RN: 2084-28-8
- Product Code: SSC-097976
-
Rp-8-bromo-Cyclic GMPS (sodium salt)
- CAS RN: 208445-06-1
- Product Code: starshine_CAS208445-06-1
- Purity/Analytical method: >99.0%
-
Rp-8-pCPT-Cyclic GMPS (sodium salt)
- CAS RN: 208445-07-2
- Product Code: starshine_CAS208445-07-2
- Purity/Analytical method: >99.0%
