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CAS 1782-55-4 5-hydroxyferulic acid molecular structure lightbox
CAS RN: 1782-55-4

5-hydroxyferulic acid

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250813 10mg In stock Shanghai, Shandong Inquiry
Batchno.20251007 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1782-55-4
  • Purity/Analytical Methods: >99.0%
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1782-55-4 / (E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoic acid

Standard CAS: 1782-55-4 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1782-55-4
Multi CAS
No
Molecular Formula
C10H10O5
Molecular Weight
210.180000
Exact Mass
210.052823
SMILES
COC1=CC(=CC(=C1O)O)/C=C/C(=O)O
InChI
InChI=1S/C10H10O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,11,14H,1H3,(H,12,13)/b3-2+
InChIKey
YFXWTVLDSKSYLW-NSCUHMNNSA-N

Physical Properties

Melting Point
182 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
52.99
TPSA
86.99

LogP / Solubility

WLOGP
1.2
MLOGP
1.06
XLogP3
1.1
Consensus LogP
1.12
Log S (ESOL)
-2
Class (ESOL)
Soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
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)
-3.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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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