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CAS 41806-40-0 1-Methylimidazole-5-carboxylic acid molecular structure lightbox
CAS RN: 41806-40-0

1-Methylimidazole-5-carboxylic acid

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251021 100g In stock Shandong Inquiry
Batchno.20250116 25g In stock Chongqing Inquiry
Batchno.20260216 500g Out of stock 8-10 business days Inquiry
Batchno.20250320 5g In stock Shanghai, Shandong Inquiry
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41806-40-0 / 3-methylimidazole-4-carboxylic acid

1-methyl-1H-imidazole-5-carboxylic acid | DTXSID70378506 | RefChem:433837

Standard CAS: 41806-40-0 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
41806-40-0
Multi CAS
Yes
Molecular Formula
C5H6N2O2
Molecular Weight
126.110000
Exact Mass
126.042927
SMILES
CN1C=NC=C1C(=O)O
InChI
InChI=1S/C5H6N2O2/c1-7-3-6-2-4(7)5(8)9/h2-3H,1H3,(H,8,9)
InChIKey
PBEDVTDUVXFSMW-UHFFFAOYSA-N
Synonyms
1-methyl-1H-imidazole-5-carboxylic acid DTXSID70378506 RefChem:433837 DTXCID70329533 670-292-8

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
30.17
TPSA
55.12

LogP / Solubility

WLOGP
0.12
MLOGP
0.1
XLogP3
-0.1
Consensus LogP
0.04
Log S (ESOL)
-1.04
Class (ESOL)
Soluble
Log S (Ali)
-0.68
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.7
Class (SILICOS-IT)
Very 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)
-3.41

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
H315 (17.4%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (15.2%): 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 (click each P-code to see the statement)

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