CAS RN: 208462-25-3

Bodipy 8-ChloroMethane

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  • Product code: starshine_CAS208462-25-3
  • Purity/Analytical Methods: >99.0%
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208462-25-3 / 8-(chloromethyl)-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

Standard CAS: 208462-25-3 Multi CAS: No

Basic Information

CAS
208462-25-3
Multi CAS
No
Molecular Formula
C14H16BClF2N2
Molecular Weight
296.550000
Exact Mass
296.106313
SMILES
[B-]1(N2C(=CC(=C2C(=C3[N+]1=C(C=C3C)C)CCl)C)C)(F)F
InChI
InChI=1S/C14H16BClF2N2/c1-8-5-10(3)19-13(8)12(7-16)14-9(2)6-11(4)20(14)15(19,17)18/h5-6H,7H2,1-4H3
InChIKey
PFXASTXHAMZMNO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
5
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
79.61
TPSA
7.94

LogP / Solubility

WLOGP
3.72
MLOGP
3.29
XLogP3
3.72
Consensus LogP
3.58
Log S (ESOL)
-4.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.8
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-1.88

Drug-likeness / Medicinal Chemistry

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

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