CAS RN: 1280786-96-0
1-((4-Bromophenyl)(phenyl)methyl)pyrrolidine
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260424 | 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1280786-96-0
- Purity/Analytical Methods: >99.0%
1280786-96-0 / 1-[(4-bromophenyl)-phenylmethyl]pyrrolidine
Basic Information
CAS
1280786-96-0
Multi CAS
No
Molecular Formula
C17H18BrN
Molecular Weight
316.200000
Exact Mass
315.062260
SMILES
C1CCN(C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Br
InChI
InChI=1S/C17H18BrN/c18-16-10-8-15(9-11-16)17(19-12-4-5-13-19)14-6-2-1-3-7-14/h1-3,6-11,17H,4-5,12-13H2
InChIKey
DFLJXKKHZUELSW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
83.23
TPSA
3.24
LogP / Solubility
WLOGP
4.63
MLOGP
4.09
XLogP3
4.6
Consensus LogP
4.44
Log S (ESOL)
-4.99
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.92
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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