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CAS 358730-86-6 4-PHENYLBUTYRIC-D11 ACID molecular structure lightbox
CAS RN: 358730-86-6

4-PHENYLBUTYRIC-D11 ACID

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4 package records0 with current stock1 grade group
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Batchno.20250218 10mg Out of stock Inquiry
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  • Product code: starshine_CAS358730-86-6
  • Purity/Analytical Methods: >99.0%
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358730-86-6 / 4-phenylbutanoic acid

Standard CAS: 358730-86-6 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
358730-86-6
Multi CAS
Yes
Molecular Formula
C10H12O2
Molecular Weight
164.200000
Exact Mass
164.083730
InChI
InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)/i1D,2D,3D,4D2,5D,6D,7D2,8D2
InChIKey
OBKXEAXTFZPCHS-VRWITDQQSA-N

Physical Properties

Melting Point
47 - 49 °C
Boiling Point
290.00 °C. @ 760.00 mm Hg
Physical Description
White or off-white powder; Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
47.02
TPSA
37.3

LogP / Solubility

WLOGP
2.09
MLOGP
1.84
XLogP3
2.4
Consensus LogP
2.11
Log S (ESOL)
-2.28
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.95
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)
-2.23

Drug-likeness / Medicinal Chemistry

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

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