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CAS 1671-76-7 4′-METHOXYVALEROPHENONE molecular structure lightbox
CAS RN: 1671-76-7

4′-METHOXYVALEROPHENONE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251103 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1671-76-7
  • Purity/Analytical Methods: >99.0%
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1671-76-7 / 1-(4-methoxyphenyl)pentan-1-one

Standard CAS: 1671-76-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1671-76-7
Multi CAS
No
Molecular Formula
C12H16O2
Molecular Weight
192.250000
Exact Mass
192.115030
SMILES
CCCCC(=O)C1=CC=C(C=C1)OC
InChI
InChI=1S/C12H16O2/c1-3-4-5-12(13)10-6-8-11(14-2)9-7-10/h6-9H,3-5H2,1-2H3
InChIKey
HNHLNYCFOLMJHR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
56.85
TPSA
26.3

LogP / Solubility

WLOGP
3.07
MLOGP
2.7
XLogP3
3.1
Consensus LogP
2.96
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.06
Class (SILICOS-IT)
Slightly 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)
-1.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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