[ CAS No. 708-06-5 ] {[proInfo.proName]}

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2D 3D

Structure of 708-06-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 708-06-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 708-06-5 ]

SDS Specification

Alternatived Products of [ 708-06-5 ]

Product Details of [ 708-06-5 ]

CAS No. :	708-06-5	MDL No. :	MFCD00004005
Formula :	C₁₁H₈O₂	Boiling Point :	No data available
Linear Structure Formula :	(OH)C₁₀H₆(CHO)	InChI Key :	NTCCNERMXRIPTR-UHFFFAOYSA-N
M.W :	172.18	Pubchem ID :	12819
Synonyms :		Chemical Name :	2-Hydroxy-1-naphthaldehyde

Calculated chemistry of [ 708-06-5 ] Expand+

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.36
TPSA :	37.3 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	3.67
Log Po/w (WLOGP) :	2.36
Log Po/w (MLOGP) :	1.82
Log Po/w (SILICOS-IT) :	2.64
Consensus Log Po/w :	2.47

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.72
Solubility :	0.0326 mg/ml ; 0.000189 mol/l
Class :	Soluble
Log S (Ali) :	-4.14
Solubility :	0.0124 mg/ml ; 0.000072 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.44
Solubility :	0.0622 mg/ml ; 0.000361 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.0

Safety of [ 708-06-5 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 708-06-5 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 708-06-5 ]
Downstream synthetic route of [ 708-06-5 ]

[ 708-06-5 ] Synthesis Path-Upstream 1~1

1
[ 54-85-3 ]
[ 708-06-5 ]
[ 796-42-9 ]

Yield	Reaction Conditions	Operation in experiment
84%	for 3 h; Reflux	General procedure: H₂L^a, H₂L^b and H₂L^c have been prepared by a general procedure: equimolar amounts of isonicotinohydrazide (4-pyridine carboxylic acid hydrazide) and the corresponding aldehyde, 5-bromo-2-hydroxybenzaldehyde, 2-hydroxynaphthaldehyde and 2,4-dihydroxybenzaldehyde respectively, were refluxed in ethanol for 3h and then cooled to ambient temperature. Crystals suitable for X-ray crystallography were obtained by slow evaporation of a dilute ethanolic solution of the compounds.

Reference： [1] European Journal of Inorganic Chemistry, 2017, vol. 2017, # 6, p. 999 - 1006
[2] Polyhedron, 2014, vol. 79, p. 88 - 96
[3] Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2006, vol. 64, # 4, p. 853 - 858
[4] Medicinal Chemistry Research, 2014, vol. 23, # 1, p. 269 - 279
[5] Journal of the American Chemical Society, 1953, vol. 75, p. 5434
[6] Journal of the American Pharmaceutical Association (1912-1977), 1954, vol. 43, p. 513,514
[7] Journal of Chemical & Engineering Data, 1988, vol. 33, # 4, p. 538 - 540

[ 708-06-5 ] Synthesis Path-Downstream 1~8

1
[ 67-56-1 ]
[ 122889-11-6 ]
[ 71989-14-5 ]
[ 708-06-5 ]
Gly-Wang resin [ No CAS ]
(S)-N-[(S)-2-Benzyloxy-1-(methoxycarbonylmethyl-carbamoyl)-ethyl]-3-[1-(2-hydroxy-naphthalen-1-yl)-meth-(E)-ylidene]-amino}-succinamic acid tert-butyl ester [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2004,vol. 126,p. 10676 - 10681

2
[ 67-56-1 ]
[ 122889-11-6 ]
[ 77284-32-3 ]
[ 708-06-5 ]
Gly-Wang resin [ No CAS ]
[(S)-2-((S)-3-Benzyloxy-2-[1-(2-hydroxy-naphthalen-1-yl)-meth-(E)-ylidene]-amino}-propionylamino)-hexanoylamino]-acetic acid methyl ester [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2004,vol. 126,p. 10676 - 10681

3
[ 67-56-1 ]
[ 71989-14-5 ]
[ 96402-49-2 ]
[ 708-06-5 ]
Gly-Wang resin [ No CAS ]
(S)-3-[1-(2-Hydroxy-naphthalen-1-yl)-meth-(E)-ylidene]-amino}-N-[(S)-1-(methoxycarbonylmethyl-carbamoyl)-2-naphthalen-1-yl-ethyl]-succinamic acid tert-butyl ester [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2004,vol. 126,p. 10676 - 10681

4
[ 67-56-1 ]
[ 96402-49-2 ]
[ 77284-32-3 ]
[ 708-06-5 ]
Gly-Wang resin [ No CAS ]
[(S)-2-((S)-2-[1-(2-Hydroxy-naphthalen-1-yl)-meth-(E)-ylidene]-amino}-3-naphthalen-1-yl-propionylamino)-hexanoylamino]-acetic acid methyl ester [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2004,vol. 126,p. 10676 - 10681

5
[ 67-56-1 ]
vanadyl(IV) sulphate pentahydrate [ No CAS ]
[ 4089-07-0 ]
[ 708-06-5 ]
VO(OC₁₀H₆CHNCH(CH₂C₆H₄OH)CO₂)(H₂O) [ No CAS ]
VO(OC₁₀H₆CHNCH(CH₂C₆H₄OH)CO₂)(H₂O)*CH₃OH [ No CAS ]

Reference： [1]Inorganica Chimica Acta,2003,vol. 356,p. 210 - 214

6
[ 777-12-8 ]
[ 708-06-5 ]
[ 1220777-80-9 ]

Reference： [1]Magnetic Resonance in Chemistry,2010,vol. 48,p. 210 - 218

7
[ 7474-78-4 ]
[ 708-06-5 ]
C₂₈H₁₉N₂O₅S^(1-)*Na⁽¹⁺⁾ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
86%	With sodium hydroxide; In methanol; water;Reflux;	3,4-Diaminobenzenesulfonic acid was dissolved in a aqueoussolution (3 mL) contains 0.2 g NaOH, then, dropwise, it was added to methanol solution (25 mL) of 2-hydroxy-1-naphthaldehyde(1.7218 g, 10 mmol), at reflux for 3 to 4 h and then cooled to roomtemperature. The resulting salmon pink powder was washed withmethanol and dried in air. Yield: 86percent. Anal. Calc. for C30H30O8N2-SNa, 600: C, 60.00; H, 5.00; N, 4.67; S, 5.33. Found: C, 59.51; H,4.58; N, 4.99; S, 5.21percent. FT-IR (KBr phase, cm-1): 3422s, 3138s,1646s, 1559w, 1488w, 1398s, 1361m, 1312m, 1185s, 1040s,823m, 741m, 694m, 604m. ESI-MS: m/z 519.0 [NaH2L+H]+.

Reference： [1]Polyhedron,2017,vol. 133,p. 433 - 440

8
[ 7474-78-4 ]
[ 708-06-5 ]
2-(2-hydroxynaphthalen-1-yl)-1H-benzo[d]imidazole-5-sulfonic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
61%	With sodium metabisulfite; In ethanol; water; for 24h;Reflux;	General procedure: To a solution of the appropriate 3,4-diaminobenzene derivative (1ad)(2 mmol) in ethanol (15 mL) 2.85 N aqueous solution of sodium metabisulphite (1.6 mL) and the appropriate substituted arylaldehyde(2 mmol) were added. The reaction mixture was heated at reflux for 24 h. The solvent was then evaporated under reduced pressure. The residue was added with HCl 1 N (10 mL), the formed precipitate was filtered off, washed with water (3×10 mL) and purified by crystallization from the adequate solvent to give the title compounds.Following the general procedure benzimidazoles 3 [19], 4 [20], 5 [21],7 [24], 6, 32 and 33 [15] were prepared and their analytical and spectral data are in agreement with those reported in literature.

Reference： [1]Bioorganic Chemistry,2019

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Technical Information

• Acidity of Phenols • Barbier Coupling Reaction • Baylis-Hillman Reaction • Benzylic Oxidation • Birch Reduction • Blanc Chloromethylation • Bucherer-Bergs Reaction • Chan-Lam Coupling Reaction • Clemmensen Reduction • Complex Metal Hydride Reductions • Corey-Chaykovsky Reaction • Corey-Fuchs Reaction • Electrophilic Substitution of the Phenol Aromatic Ring • Etherification Reaction of Phenolic Hydroxyl Group • Fischer Indole Synthesis • Friedel-Crafts Reaction • Grignard Reaction • Halogenation of Phenols • Hantzsch Dihydropyridine Synthesis • Henry Nitroaldol Reaction • Horner-Wadsworth-Emmons Reaction • Hydride Reductions • Hydrogenolysis of Benzyl Ether • Julia-Kocienski Olefination • Knoevenagel Condensation • Leuckart-Wallach Reaction • McMurry Coupling • Meerwein-Ponndorf-Verley Reduction • Mukaiyama Aldol Reaction • Nozaki-Hiyama-Kishi Reaction • Oxidation of Phenols • Passerini Reaction • Paternò-Büchi Reaction • Pechmann Coumarin Synthesis • Petasis Reaction • Pictet-Spengler Tetrahydroisoquinoline Synthesis • Preparation of Aldehydes and Ketones • Preparation of Alkylbenzene • Preparation of Amines • Prins Reaction • Reactions of Aldehydes and Ketones • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reformatsky Reaction • Reimer-Tiemann Reaction • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Stetter Reaction • Stobbe Condensation • Tebbe Olefination • Ugi Reaction • Vilsmeier-Haack Reaction • Wittig Reaction • Wolff-Kishner Reduction

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P337 + P313	IF eye irritation persists: Get medical advice/attention.
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[ CAS No. 708-06-5 ] {[proInfo.proName]}

Quality Control of [ 708-06-5 ]

Related Doc. of [ 708-06-5 ]

Product Details of [ 708-06-5 ]

Calculated chemistry of [ 708-06-5 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 708-06-5 ]

Application In Synthesis of [ 708-06-5 ]

[ 708-06-5 ] Synthesis Path-Upstream 1~1

[ 708-06-5 ] Synthesis Path-Downstream 1~8

Technical Information

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

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