CAS 10345-87-6 3-phenylcyclohex-2-en-1-one molecular structure

lightbox

CAS RN: 10345-87-6

3-phenylcyclohex-2-en-1-one

Product code: SSC-005000

GET A QUOTE

Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

Pack sizes on record: 1g
Available purity: ≥95%
Inventory rows with stock: 0
Bulk packaging: confirmed by inquiry

Request Bulk Quote

Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 10345-87-6
Pack Size	Recorded Purity	Available Qty	Ship From	Inquiry
1g	≥95%	0 Out of Stock	Beijing	Inquiry

10345-87-6 / 3-phenylcyclohex-2-en-1-one

3-Phenylcyclohex-2-en-1-one | 3-Phenyl-2-cyclohexen-1-one | 2-Cyclohexen-1-one, 3-phenyl-

Standard CAS: 10345-87-6 Multi CAS: Yes

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

10345-87-6

Multi CAS

Yes

Molecular Formula

C12H12O

Molecular Weight

172.220000

Exact Mass

172.088815

SMILES

C1CC(=CC(=O)C1)C2=CC=CC=C2

InChI

InChI=1S/C12H12O/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2

InChIKey

DIELDZAPFMXAHA-UHFFFAOYSA-N

Synonyms

3-Phenylcyclohex-2-en-1-one 3-Phenyl-2-cyclohexen-1-one 2-Cyclohexen-1-one, 3-phenyl- 1-Phenylcyclohexen-3-one EINECS 233-755-1

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.25

Rotatable bonds

H-bond acceptors

Molar refractivity

53.28

TPSA

17.07

LogP / Solubility

WLOGP

2.82

MLOGP

2.48

XLogP3

2.1

Consensus LogP

2.47

Log S (ESOL)

-2.96

Class (ESOL)

Moderately soluble

Log S (Ali)

-3.01

Class (Ali)

Poorly soluble

Log S (SILICOS-IT)

-3.24

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)

-1.77

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Bioavailability score

0.55

Leadlikeness

Synthetic Accessibility

1.5

Safety & Transport

Pictogram(s)

Irritant

Signal

Warning

GHS Hazard Statements

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501