CAS 14243-65-3 BROMO(TRIPHENYLPHOSPHINE)GOLD (I) molecular structure

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CAS RN: 14243-65-3

BROMO(TRIPHENYLPHOSPHINE)GOLD (I)

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Product code: starshine_CAS14243-65-3
Purity/Analytical Methods: >99.0%

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14243-65-3 / gold(1+);triphenylphosphane;bromide

Standard CAS: 14243-65-3 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

14243-65-3

Multi CAS

Molecular Formula

C18H15AuBrP

Molecular Weight

539.200000

Exact Mass

537.976050

SMILES

C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.[Br-].[Au+]

InChI

InChI=1S/C18H15P.Au.BrH/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;/h1-15H;;1H/q;+1;/p-1

InChIKey

UIYUJCNGYSSFGP-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Rotatable bonds

H-bond acceptors

Molar refractivity

85.15

TPSA

0.0000

LogP / Solubility

WLOGP

0.45

MLOGP

0.43

XLogP3

0.45

Consensus LogP

0.44

Log S (ESOL)

-3.9

Class (ESOL)

Poorly soluble

Log S (Ali)

-4.3

Class (Ali)

Slightly soluble

Log S (SILICOS-IT)

-3.89

Class (SILICOS-IT)

Poorly soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-5.69

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Synthetic Accessibility

2.5

Safety & Transport

Pictogram(s)

Irritant

Signal

Warning

GHS Hazard Statements

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statement Codes

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501