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CAS 287400-90-2 Acetic acid, 2-[(1S)-1-phenylethoxy]- molecular structure lightbox
CAS RN: 287400-90-2

Acetic acid, 2-[(1S)-1-phenylethoxy]-

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251023 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS287400-90-2
  • Purity/Analytical Methods: >99.0%
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287400-90-2 / 2-[(1S)-1-phenylethoxy]acetic acid

Standard CAS: 287400-90-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
287400-90-2
Multi CAS
Yes
Molecular Formula
C10H12O3
Molecular Weight
180.200000
Exact Mass
180.078644
InChI
InChI=1S/C10H12O3/c1-8(13-7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/t8-/m0/s1
InChIKey
MESVXMAXLWWIFF-QMMMGPOBSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
48.44
TPSA
46.53

LogP / Solubility

WLOGP
1.85
MLOGP
1.62
XLogP3
1.6
Consensus LogP
1.69
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
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)
-2.51

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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