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CAS 1229648-10-5 1,1′-biphenyl, 4-butyl-4′-[(4-propyl-2,6-difluorophenyl) acetylene]- molecular structure lightbox
CAS RN: 1229648-10-5

1,1′-biphenyl, 4-butyl-4′-[(4-propyl-2,6-difluorophenyl) acetylene]-

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260301 100g In stock Tianjin Inquiry
Batchno.20251223 25g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250211 5g In stock Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20251120 5g / 25g / 100g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1229648-10-5
  • Purity/Analytical Methods: >99.0%
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1229648-10-5 / 2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-1,3-difluoro-5-propylbenzene

Standard CAS: 1229648-10-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1229648-10-5
Multi CAS
No
Molecular Formula
C27H26F2
Molecular Weight
388.500000
Exact Mass
388.200257
SMILES
CCCCC1=CC=C(C=C1)C2=CC=C(C=C2)C#CC3=C(C=C(C=C3F)CCC)F
InChI
InChI=1S/C27H26F2/c1-3-5-7-20-8-13-23(14-9-20)24-15-10-21(11-16-24)12-17-25-26(28)18-22(6-4-2)19-27(25)29/h8-11,13-16,18-19H,3-7H2,1-2H3
InChIKey
RBJRHDYLEBIIBC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
18
Fraction Csp3
0.26
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
116.82
TPSA
0.0000

LogP / Solubility

WLOGP
7.33
MLOGP
6.47
XLogP3
9
Consensus LogP
7.6
Log S (ESOL)
-6.93
Class (ESOL)
Insoluble
Log S (Ali)
-8.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.99
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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