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CAS 131-12-4 pimpinellin molecular structure lightbox
CAS RN: 131-12-4

pimpinellin

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8 package records8 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251107 100mg In stock Shanghai Inquiry
Batchno.20250312 10mg In stock Shanghai Inquiry
Batchno.20251001 1mg In stock Shanghai Inquiry
Batchno.20250831 250mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS131-12-4
  • Purity/Analytical Methods: >99.0%
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131-12-4 / 5,6-dimethoxyfuro[2,3-h]chromen-2-one

Standard CAS: 131-12-4 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
131-12-4
Multi CAS
No
Molecular Formula
C13H10O5
Molecular Weight
246.210000
Exact Mass
246.052823
SMILES
COC1=C(C2=C(C=CO2)C3=C1C=CC(=O)O3)OC
InChI
InChI=1S/C13H10O5/c1-15-11-7-3-4-9(14)18-10(7)8-5-6-17-12(8)13(11)16-2/h3-6H,1-2H3
InChIKey
BQPRWZCEKZLBHL-UHFFFAOYSA-N

Physical Properties

Melting Point
119 °C
Appearance
Off-white needles from methylene chloride/hexane Yellowish needles

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
13
Fraction Csp3
0.15
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
65.36
TPSA
61.81

LogP / Solubility

WLOGP
2.56
MLOGP
2.26
XLogP3
2.3
Consensus LogP
2.37
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.62
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.41

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (50%): Toxic in contact with skin [Danger Acute toxicity, dermal] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H318 (50%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H331 (50%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P262, P264, P264+P265, P270, P271, P272, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P361+P364, P362+P364, P403+P233, P405, and P501

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