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CAS 113305-44-5 naphthalene-2,6-diylbis(phosphonic acid) molecular structure lightbox
CAS RN: 113305-44-5

naphthalene-2,6-diylbis(phosphonic acid)

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Batchno.20250131 100mg Out of stock Inquiry
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  • Product code: starshine_CAS113305-44-5
  • Purity/Analytical Methods: >99.0%
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113305-44-5 / (6-phosphononaphthalen-2-yl)phosphonic acid

Naphthalene-2,6-diyldiphosphonic acid | (6-phosphononaphthalen-2-yl)phosphonic acid | 2,6-Bisphosphononaphthalene

Standard CAS: 113305-44-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
113305-44-5
Multi CAS
No
Molecular Formula
C10H10O6P2
Molecular Weight
288.130000
Exact Mass
287.995262
SMILES
C1=CC2=C(C=CC(=C2)P(=O)(O)O)C=C1P(=O)(O)O
InChI
InChI=1S/C10H10O6P2/c11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9/h1-6H,(H2,11,12,13)(H2,14,15,16)
InChIKey
NMGZMFMLLMBNNU-UHFFFAOYSA-N
Synonyms
Naphthalene-2,6-diyldiphosphonic acid (6-phosphononaphthalen-2-yl)phosphonic acid 2,6-Bisphosphononaphthalene SCHEMBL8388202 C10H10O6P2

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
10
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
4
Molar refractivity
67.3
TPSA
115.06

LogP / Solubility

WLOGP
0.45
MLOGP
0.4
XLogP3
-0.8
Consensus LogP
0.02
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.14
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)
-4.16

Drug-likeness / Medicinal Chemistry

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

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