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CAS 18531-91-4 (R)-(+)-DIMETHYL-2 2′-DIHYDROXY-1 1′-BI& molecular structure lightbox
CAS RN: 18531-91-4

(R)-(+)-DIMETHYL-2 2′-DIHYDROXY-1 1′-BI&

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Batchno.20260110 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS18531-91-4
  • Purity/Analytical Methods: >99.0%
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18531-91-4 / methyl 3-hydroxy-4-(2-hydroxy-3-methoxycarbonylnaphthalen-1-yl)naphthalene-2-carboxylate

Standard CAS: 18531-91-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
18531-91-4
Multi CAS
No
Molecular Formula
C24H18O6
Molecular Weight
402.400000
Exact Mass
402.110338
SMILES
COC(=O)C1=CC2=CC=CC=C2C(=C1O)C3=C(C(=CC4=CC=CC=C43)C(=O)OC)O
InChI
InChI=1S/C24H18O6/c1-29-23(27)17-11-13-7-3-5-9-15(13)19(21(17)25)20-16-10-6-4-8-14(16)12-18(22(20)26)24(28)30-2/h3-12,25-26H,1-2H3
InChIKey
SCOGIYZPQMECLW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
20
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
112.9
TPSA
93.06

LogP / Solubility

WLOGP
4.64
MLOGP
4.11
XLogP3
6.1
Consensus LogP
4.95
Log S (ESOL)
-5.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.49
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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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