CAS RN: 1091606-69-7
(1S,2S)-2-(Diphenylphosphino)-2,3-dihydro-1H-inden-1-amine, min. 97% (10wt% in THF)
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1091606-69-7
- Purity/Analytical Methods: >99.0%
1091606-69-7 / (1S,2S)-2-diphenylphosphanyl-2,3-dihydro-1H-inden-1-amine
(1S,2S)-2-(Diphenylphosphino)-2,3-dihydro-1H-inden-1-amine | MFCD17013984 | (1S,2S)-2-diphenylphosphanyl-2,3-dihydro-1H-inden-1-amine
Basic Information
CAS
1091606-69-7
Multi CAS
Yes
Molecular Formula
C21H20NP
Molecular Weight
317.400000
Exact Mass
317.133337
SMILES
C1[C@@H]([C@H](C2=CC=CC=C21)N)P(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C21H20NP/c22-21-19-14-8-7-9-16(19)15-20(21)23(17-10-3-1-4-11-17)18-12-5-2-6-13-18/h1-14,20-21H,15,22H2/t20-,21-/m0/s1
InChIKey
IALYUOSURKZWLR-SFTDATJTSA-N
Synonyms
(1S,2S)-2-(Diphenylphosphino)-2,3-dihydro-1H-inden-1-amine
MFCD17013984
(1S,2S)-2-diphenylphosphanyl-2,3-dihydro-1H-inden-1-amine
C21H20NP
SCHEMBL667297
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
18
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
99.93
TPSA
26.02
LogP / Solubility
WLOGP
3.74
MLOGP
3.31
XLogP3
3.7
Consensus LogP
3.58
Log S (ESOL)
-4.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.19
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)
-2
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
4
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