CAS RN: 1820579-68-7
(S)-4-(4-Methoxybenzyloxy)-1,3-butanediol
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.20251101 | 50mg | Out of stock | 5-7 business days | Inquiry |
- Product code: ICTM1790
- Purity/Analytical Methods: >96.0%(GC)
1820579-68-7 / (3S)-4-[(4-methoxyphenyl)methoxy]butane-1,3-diol
Basic Information
CAS
1820579-68-7
Multi CAS
No
Molecular Formula
C12H18O4
Molecular Weight
226.270000
Exact Mass
226.120509
SMILES
COC1=CC=C(C=C1)COC[C@H](CCO)O
InChI
InChI=1S/C12H18O4/c1-15-12-4-2-10(3-5-12)8-16-9-11(14)6-7-13/h2-5,11,13-14H,6-9H2,1H3/t11-/m0/s1
InChIKey
GCVOAHFIFQYCKH-NSHDSACASA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
60.36
TPSA
58.92
LogP / Solubility
WLOGP
0.96
MLOGP
0.84
XLogP3
0.6
Consensus LogP
0.8
Log S (ESOL)
-1.66
Class (ESOL)
Soluble
Log S (Ali)
-2.11
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
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)
-3.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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(S)-4-Benzyloxy-1,3-butanediol
- CAS RN: 85418-23-1
- Product Code: ICTB2902
- Purity/Analytical method: >96.0%(GC)
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