CAS RN: 1030632-69-9
di-tert-butyl 3,3-(2,7-dibromo-9H-fluorene-9,9-diyl)dipropanoate(WXC04658)
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250828 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1030632-69-9
- Purity/Analytical Methods: >99.0%
1030632-69-9 / tert-butyl 3-[2,7-dibromo-9-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]fluoren-9-yl]propanoate
Di-tert-butyl 3,3'-(2,7-dibromo-9H-fluorene-9,9-diyl)dipropanoate | tert-butyl 3-[2,7-dibromo-9-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]fluoren-9-yl]propanoate | SCHEMBL41587
Basic Information
CAS
1030632-69-9
Multi CAS
No
Molecular Formula
C27H32Br2O4
Molecular Weight
580.300000
Exact Mass
580.064690
SMILES
CC(C)(C)OC(=O)CCC1(C2=C(C=CC(=C2)Br)C3=C1C=C(C=C3)Br)CCC(=O)OC(C)(C)C
InChI
InChI=1S/C27H32Br2O4/c1-25(2,3)32-23(30)11-13-27(14-12-24(31)33-26(4,5)6)21-15-17(28)7-9-19(21)20-10-8-18(29)16-22(20)27/h7-10,15-16H,11-14H2,1-6H3
InChIKey
HGJRNYFVJMAKSY-UHFFFAOYSA-N
Synonyms
Di-tert-butyl 3,3'-(2,7-dibromo-9H-fluorene-9,9-diyl)dipropanoate
tert-butyl 3-[2,7-dibromo-9-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]fluoren-9-yl]propanoate
SCHEMBL41587
BS-42031
W12815
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
138.22
TPSA
52.6
LogP / Solubility
WLOGP
7.72
MLOGP
6.84
XLogP3
7.1
Consensus LogP
7.22
Log S (ESOL)
-8.18
Class (ESOL)
Insoluble
Log S (Ali)
-9.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.56
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.78
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
2.5
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