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CAS 113867-23-5 (R)-4-Oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid molecular structure lightbox
CAS RN: 113867-23-5

(R)-4-Oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

  • Product code: SSC-013855
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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: 1g
  • 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 113867-23-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

113867-23-5 / (2R)-4-oxo-2,3-dihydro-1H-naphthalene-2-carboxylic acid

4-oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid | MFCD02113157 | 4-OXO-1,2,3,4-TETRAHYDRO-NAPHTHALENE-2-CARBOXYLIC ACID

Standard CAS: 113867-23-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
113867-23-5
Multi CAS
Yes
Molecular Formula
C11H10O3
Molecular Weight
190.190000
Exact Mass
190.062994
SMILES
C1[C@H](CC(=O)C2=CC=CC=C21)C(=O)O
InChI
InChI=1S/C11H10O3/c12-10-6-8(11(13)14)5-7-3-1-2-4-9(7)10/h1-4,8H,5-6H2,(H,13,14)/t8-/m1/s1
InChIKey
UYNMKOITXUEVCZ-MRVPVSSYSA-N
Synonyms
4-oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid MFCD02113157 4-OXO-1,2,3,4-TETRAHYDRO-NAPHTHALENE-2-CARBOXYLIC ACID 4-oxo-2,3-dihydro-1H-naphthalene-2-carboxylic acid 1,2,3,4-Tetrahydro-4-oxonaphthalene-2-carboxylic acid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
50.22
TPSA
54.37

LogP / Solubility

WLOGP
1.52
MLOGP
1.33
XLogP3
1.2
Consensus LogP
1.35
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.27
Class (SILICOS-IT)
Moderately 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)
-2.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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