[email protected]
CAS 581092-53-7 2-[3-[1,3-Dihydro-1,3-dimethyl-1-(phenylmethyl)-2H-benz[e]indol-2-ylidene]-1-propen-1-yl]-1,3-dimethyl-1-(phenylmethyl)-1H-benz[e]indolium hexafluorophosphate(1-) (1:1) molecular structure lightbox
CAS RN: 581092-53-7

2-[3-[1,3-Dihydro-1,3-dimethyl-1-(phenylmethyl)-2H-benz[e]indol-2-ylidene]-1-propen-1-yl]-1,3-dimethyl-1-(phenylmethyl)-1H-benz[e]indolium hexafluorophosphate(1-) (1:1)

  • Product code: SSC-166340
GET A QUOTE
Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 1g, 5g, 0.25g
  • Available purity: >97%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 581092-53-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 5 In Stock Beijing Inquiry
1g >97% 5 In Stock Hong Kong Inquiry
5g >97% 5 In Stock Beijing Inquiry
0.25g >97% 1 In Stock Shenzhen Inquiry

581092-53-7 / 1-(2-methylphenyl)ethanamine

Standard CAS: 581092-53-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
581092-53-7
Multi CAS
Yes
Molecular Formula
C9H13N
Molecular Weight
135.210000
Exact Mass
135.104799
InChI
InChI=1S/C45H41N2.F6P/c1-44(30-32-16-7-5-8-17-32)40(46(3)38-28-26-34-20-11-13-22-36(34)42(38)44)24-15-25-41-45(2,31-33-18-9-6-10-19-33)43-37-23-14-12-21-35(37)27-29-39(43)47(41)4;1-7(2,3,4,5)6/h5-29H,30-31H2,1-4H3;/q+1;-1
InChIKey
ZKQHYSZGBRQBRF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
43.78
TPSA
26.02

LogP / Solubility

WLOGP
2.01
MLOGP
1.77
XLogP3
1.5
Consensus LogP
1.76
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.12
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.33
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Customers Also Viewed

Get In Touch

Contact Us