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CAS 165542-15-4 HYDROXYECTOINE molecular structure lightbox
CAS RN: 165542-15-4

HYDROXYECTOINE

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12 package records11 with current stock3 grade groups
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Batchno.20260405 100g In stock Shanghai Inquiry
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Batchno.20250618 5g In stock Shanghai, Shandong Inquiry
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Batchno.20251127 250mg / 1g / 5g Confirm by inquiry Shanghai, Shandong 8-10 business days Inquiry
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Batchno.20260326 1g In stock Inquiry
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  • Product code: starshine_CAS165542-15-4
  • Purity/Analytical Methods: >99.0%
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165542-15-4 / (5S,6S)-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid

Standard CAS: 165542-15-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
165542-15-4
Multi CAS
No
Molecular Formula
C6H10N2O3
Molecular Weight
158.160000
Exact Mass
158.069142
SMILES
CC1=NC[C@@H]([C@H](N1)C(=O)O)O
InChI
InChI=1S/C6H10N2O3/c1-3-7-2-4(9)5(8-3)6(10)11/h4-5,9H,2H2,1H3,(H,7,8)(H,10,11)/t4-,5-/m0/s1
InChIKey
KIIBBJKLKFTNQO-WHFBIAKZSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
3
Molar refractivity
38.54
TPSA
81.92

LogP / Solubility

WLOGP
-1.18
MLOGP
-1.04
XLogP3
-1.2
Consensus LogP
-1.14
Log S (ESOL)
-0.01
Class (ESOL)
Very soluble
Log S (Ali)
-0.01
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.17
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.52

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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