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CAS 180307-01-1 2-(1H-IMidazol-5-yl)ethanol hydrochloride molecular structure lightbox
CAS RN: 180307-01-1

2-(1H-IMidazol-5-yl)ethanol hydrochloride

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Batchno.20260429 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS180307-01-1
  • Purity/Analytical Methods: >99.0%
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180307-01-1 / 2-(1H-imidazol-5-yl)ethanol;hydrochloride

Standard CAS: 180307-01-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
180307-01-1
Multi CAS
No
Molecular Formula
C5H9ClN2O
Molecular Weight
148.590000
Exact Mass
148.040341
SMILES
C1=C(NC=N1)CCO.Cl
InChI
InChI=1S/C5H8N2O.ClH/c8-2-1-5-3-6-4-7-5;/h3-4,8H,1-2H2,(H,6,7);1H
InChIKey
XCBCBMPKJBWMMI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
36.63
TPSA
48.91

LogP / Solubility

WLOGP
0.37
MLOGP
0.32
XLogP3
0.37
Consensus LogP
0.35
Log S (ESOL)
-1.27
Class (ESOL)
Soluble
Log S (Ali)
-1.04
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.17
Class (SILICOS-IT)
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)
-3.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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