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CAS 1134484-25-5 4,4-Difluoro-8-pyridyl-1,3,5,7-tetramethyl-4-bora-3a,4a-diaza-s-indacene molecular structure lightbox
CAS RN: 1134484-25-5

4,4-Difluoro-8-pyridyl-1,3,5,7-tetramethyl-4-bora-3a,4a-diaza-s-indacene

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Batchno.20250530 25mg / 50mg / 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1134484-25-5
  • Purity/Analytical Methods: >99.0%
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1134484-25-5 / 2,2-difluoro-4,6,10,12-tetramethyl-8-pyridin-4-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

orb2944276 | C18H18BF2N3 | SY314127

Standard CAS: 1134484-25-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1134484-25-5
Multi CAS
No
Molecular Formula
C18H18BF2N3
Molecular Weight
325.200000
Exact Mass
325.156184
SMILES
[B-]1(N2C(=CC(=C2C(=C3[N+]1=C(C=C3C)C)C4=CC=NC=C4)C)C)(F)F
InChI
InChI=1S/C18H18BF2N3/c1-11-9-13(3)23-17(11)16(15-5-7-22-8-6-15)18-12(2)10-14(4)24(18)19(23,20)21/h5-10H,1-4H3
InChIKey
XFIRNBPRJOCUNR-UHFFFAOYSA-N
Synonyms
orb2944276 C18H18BF2N3 SY314127 H27474 2,2-difluoro-4,6,10,12-tetramethyl-8-(4-pyridyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
11
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
92.23
TPSA
20.83

LogP / Solubility

WLOGP
3.93
MLOGP
3.47
XLogP3
3.93
Consensus LogP
3.78
Log S (ESOL)
-4.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.15
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.91

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
3

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