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: 1g, 0.1g, 0.25g, 5g, 10g
- Available purity: ≥97%
- Inventory rows with stock: 8
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | -- | 5 In Stock | Hong Kong | Inquiry |
| 1g | ≥97% | 5 In Stock | Shanghai | Inquiry |
| 0.1g | -- | 2 In Stock | Beijing | Inquiry |
| 0.1g | ≥97% | 2 In Stock | Beijing | Inquiry |
| 0.25g | -- | 2 In Stock | Shenzhen | Inquiry |
| 0.25g | ≥97% | 2 In Stock | Beijing | Inquiry |
| 5g | -- | 1 In Stock | Hong Kong | Inquiry |
| 5g | ≥97% | 1 In Stock | Beijing | Inquiry |
| 10g | -- | 0 Out of Stock | Shanghai | Inquiry |
| 10g | ≥97% | 0 Out of Stock | Shenzhen | Inquiry |
772-15-6 / 3-phenylbutanoic acid
Basic Information
CAS
772-15-6
Multi CAS
Yes
Molecular Formula
C10H12O2
Molecular Weight
164.200000
Exact Mass
164.083730
InChI
InChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)
InChIKey
ZZEWMYILWXCRHZ-UHFFFAOYSA-N
Physical Properties
Melting Point
39 - 37 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
47.11
TPSA
37.3
LogP / Solubility
WLOGP
2.26
MLOGP
1.99
XLogP3
2.2
Consensus LogP
2.15
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
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
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