CAS RN: 40421-52-1
erythro-1-Phenylpropane-1,2-diol
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260402 | 1mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS40421-52-1
- Purity/Analytical Methods: >99.0%
40421-52-1 / 1-phenylpropane-1,2-diol
Basic Information
CAS
40421-52-1
Multi CAS
Yes
Molecular Formula
C9H12O2
Molecular Weight
152.190000
Exact Mass
152.083730
InChI
InChI=1S/C9H12O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9-11H,1H3/t7-,9-/m0/s1
InChIKey
MZQZXSHFWDHNOW-CBAPKCEASA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
43.08
TPSA
40.46
LogP / Solubility
WLOGP
1.1
MLOGP
0.96
XLogP3
1.1
Consensus LogP
1.05
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-1.6
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.8
Class (SILICOS-IT)
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)
-2.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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