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CAS 104-98-3 Urocanic acid molecular structure lightbox
CAS RN: 104-98-3

Urocanic acid

  • Product code: SSC-005760
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 10g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 104-98-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥95% 0 Out of Stock Shanghai Inquiry

104-98-3 / (E)-3-(1H-imidazol-5-yl)prop-2-enoic acid

urocanic acid | Urocaninic acid | 3-(1H-Imidazol-4-yl)-2-propenoic acid

Standard CAS: 104-98-3 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
104-98-3
Multi CAS
Yes
Molecular Formula
C6H6N2O2
Molecular Weight
138.120000
Exact Mass
138.042927
SMILES
C1=C(NC=N1)/C=C/C(=O)O
InChI
InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
InChIKey
LOIYMIARKYCTBW-OWOJBTEDSA-N
Synonyms
urocanic acid Urocaninic acid 3-(1H-Imidazol-4-yl)-2-propenoic acid (2E)-3-(1H-imidazol-4-yl)prop-2-enoic acid 2-Propenoic acid, 3-(1H-imidazol-4-yl)-

Physical Properties

Melting Point
225 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
35.26
TPSA
65.98

LogP / Solubility

WLOGP
0.51
MLOGP
0.44
Consensus LogP
0.32
Log S (ESOL)
-1.25
Class (ESOL)
Soluble
Log S (Ali)
-1.06
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.22
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)
-3.2

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
1.5

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