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CAS 162514-08-1 METHYL 7-(HYDROXYMETHYL)-2-NAPHTHOATE molecular structure lightbox
CAS RN: 162514-08-1

METHYL 7-(HYDROXYMETHYL)-2-NAPHTHOATE

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4 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260513 100mg In stock Shanghai Inquiry
Batchno.20260612 1g In stock Shanghai Inquiry
Batchno.20260106 250mg In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250808 50mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS162514-08-1
  • Purity/Analytical Methods: >99.0%
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162514-08-1 / methyl 7-(hydroxymethyl)naphthalene-2-carboxylate

Standard CAS: 162514-08-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
162514-08-1
Multi CAS
No
Molecular Formula
C13H12O3
Molecular Weight
216.230000
Exact Mass
216.078644
SMILES
COC(=O)C1=CC2=C(C=CC(=C2)CO)C=C1
InChI
InChI=1S/C13H12O3/c1-16-13(15)11-5-4-10-3-2-9(8-14)6-12(10)7-11/h2-7,14H,8H2,1H3
InChIKey
RJPDNALCGZSUGO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.15
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.21
TPSA
46.53

LogP / Solubility

WLOGP
2.12
MLOGP
1.87
XLogP3
2.1
Consensus LogP
2.03
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.06
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)
-2.53

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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