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CAS 129492-58-6 (S)-(-)-2-o-Benzylglycerinaldehyde molecular structure lightbox
CAS RN: 129492-58-6

(S)-(-)-2-o-Benzylglycerinaldehyde

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260420 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS129492-58-6
  • Purity/Analytical Methods: >99.0%
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129492-58-6 / (2S)-3-hydroxy-2-phenylmethoxypropanal

Standard CAS: 129492-58-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
129492-58-6
Multi CAS
No
Molecular Formula
C10H12O3
Molecular Weight
180.200000
Exact Mass
180.078644
SMILES
C1=CC=C(C=C1)CO[C@@H](CO)C=O
InChI
InChI=1S/C10H12O3/c11-6-10(7-12)13-8-9-4-2-1-3-5-9/h1-6,10,12H,7-8H2/t10-/m1/s1
InChIKey
JDNBRBUDLGGLQH-SNVBAGLBSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
48.17
TPSA
46.53

LogP / Solubility

WLOGP
0.76
MLOGP
0.67
XLogP3
0.5
Consensus LogP
0.64
Log S (ESOL)
-1.45
Class (ESOL)
Soluble
Log S (Ali)
-1.59
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.06
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)
-3.28

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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