CAS RN: 1263001-82-6
9,9-Dimethyl-N-(naphthalen-2-yl)-9H-fluoren-2-amine
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: ICTD5801
- Purity/Analytical Methods: >95.0%(HPLC)(N)
1263001-82-6 / 9,9-dimethyl-N-naphthalen-2-ylfluoren-2-amine
Basic Information
CAS
1263001-82-6
Multi CAS
No
Molecular Formula
C25H21N
Molecular Weight
335.400000
Exact Mass
335.167400
SMILES
CC1(C2=CC=CC=C2C3=C1C=C(C=C3)NC4=CC5=CC=CC=C5C=C4)C
InChI
InChI=1S/C25H21N/c1-25(2)23-10-6-5-9-21(23)22-14-13-20(16-24(22)25)26-19-12-11-17-7-3-4-8-18(17)15-19/h3-16,26H,1-2H3
InChIKey
COLKCCIWRXMWBI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
22
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
111.24
TPSA
12.03
LogP / Solubility
WLOGP
6.89
MLOGP
6.08
XLogP3
7.2
Consensus LogP
6.72
Log S (ESOL)
-6.75
Class (ESOL)
Insoluble
Log S (Ali)
-7.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.8
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
0.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
