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CAS 115458-99-6 Methyl (R)-2-(Benzyloxy)propionate molecular structure lightbox
CAS RN: 115458-99-6

Methyl (R)-2-(Benzyloxy)propionate

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Batchno.20260310 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS115458-99-6
  • Purity/Analytical Methods: >99.0%
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115458-99-6 / methyl (2R)-2-phenylmethoxypropanoate

Methyl 2-(benzyloxy)propanoate | RefChem:813640 | 988-973-6

Standard CAS: 115458-99-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
115458-99-6
Multi CAS
Yes
Molecular Formula
C11H14O3
Molecular Weight
194.230000
Exact Mass
194.094294
SMILES
C[C@H](C(=O)OC)OCC1=CC=CC=C1
InChI
InChI=1S/C11H14O3/c1-9(11(12)13-2)14-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3/t9-/m1/s1
InChIKey
VYUWVGDHZQNXOP-SECBINFHSA-N
Synonyms
Methyl 2-(benzyloxy)propanoate RefChem:813640 988-973-6 methyl 2-phenylmethoxypropanoate MFCD00792541

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
52.71
TPSA
35.53

LogP / Solubility

WLOGP
1.76
MLOGP
1.55
XLogP3
1.9
Consensus LogP
1.74
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
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)
-2.65

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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