[ CAS No. 609-70-1 ] {[proInfo.proName]}

Name: 609-70-1|4-Hydroxynicotinic acid|97%
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2D 3D

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COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 609-70-1 ]

CAS No. :	609-70-1	MDL No. :	MFCD00040286
Formula :	C₆H₅NO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CHCUBGPSZDGABM-UHFFFAOYSA-N
M.W :	139.11	Pubchem ID :	69113
Synonyms :

Calculated chemistry of [ 609-70-1 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	34.02
TPSA :	70.16 Å²

Pharmacokinetics

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) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.3
Log Po/w (XLOGP3) :	0.43
Log Po/w (WLOGP) :	0.07
Log Po/w (MLOGP) :	-0.96
Log Po/w (SILICOS-IT) :	0.89
Consensus Log Po/w :	0.15

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.35
Solubility :	6.19 mg/ml ; 0.0445 mol/l
Class :	Very soluble
Log S (Ali) :	-1.47
Solubility :	4.71 mg/ml ; 0.0338 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.28
Solubility :	7.33 mg/ml ; 0.0527 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.17

Safety of [ 609-70-1 ]

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

Application In Synthesis of [ 609-70-1 ]

* 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 [ 609-70-1 ]
Downstream synthetic route of [ 609-70-1 ]

[ 609-70-1 ] Synthesis Path-Upstream 1~1

1
[ 609-70-1 ]
[ 10177-29-4 ]

Reference： [1] Roczniki Chemii, 1956, vol. 30, p. 641[2] Chem.Abstr., 1957, p. 4370

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Ghs Precautionary Statements

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P211	Do not spray on an open flame or other ignition source.
P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
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Yield	Reaction Conditions	Operation in experiment
	With triethylamine; HATU; In N,N-dimethyl-formamide; at 20℃; for 2h;	To a stirring suspension of compound 35-1 (85.3 mg, 0.14 mmol) and 4- hydroxynicotinic acid (28.7 mg, 0.21 mmol) in DMF (1.5 ml_) is added TEA (53 mul_, 0.41 mmol) and HATU (78.4 mg, 0.21 mmol). The mixture is stirred for 2 hours at room temperature. Water is added slowly and the precipitate formed is collected <n="69"/>by filtration and purified by flash column chromatography on silica gel (methanol/ DCM 0% to 8%) to yield the title compound 3/?-O-(3',3'-Dimethylsuccinyl- methyl-ester)-17ff(4-hvdroxypyridine-3-yl)amido-21 -oxolup-18-ene 37-1 (70 mg). 1H NMR (400 MHz, CDCl3): delta [ppm] 11.6 (br s, 1H), 10.92 (br s, 1 H), 8.80 (s, 1 H), 7.61 (d, 1 H), 6.57 (m, 1H), 4.44 (d x d, 1H), 3.66 (s, 3H), 3.15 (m, 1H), 2.89 (t, 1 H), 2.79 (d, 1 H), 2.57 (q, 2H), 2.24 (m, 3H), 1.88 (m, 2H), 1.74-0.72 (m, 14H), 1.24 (s, 3H), 1.23 (s, 3H), 1.18 (d, 3H), 1.15 (d, 3H), 1.08 (s, 3H), 0.94 (s, 3H), 0.83 (s, 3H), 0.81 (s, 3H), 0.78 (s, 3H). LC/MS: m/z = 705.98 (M+H+).
	With triethylamine; HATU; In N,N-dimethyl-formamide; at 20℃; for 2h;	To a stirring suspension of compound 35-1 (85.3 mg, 0.14 mmol) and <strong>[609-70-1]4-hydroxynicotinic acid</strong> (28.7 mg, 0.21 mmol) in DMF (1.5 mL) is added TEA (53 muL, 0.41 mmol) and HATU (78.4 mg, 0.21 mmol). The mixture is stirred for 2 hours at room temperature. Water is added slowly and the precipitate formed is collected by filtration and purified by flash column chromatography on silica gel (methanol/DCM 0% to 8%) to yield the title compound 3beta-O-(3',3'-Dimethylsuccinyl-methyl-ester)-17beta-(4-hydroxypyridine-3-yl)amido-21-oxolup-18-ene 37-1 (70 mg).1H NMR (400 MHz, CDCl3): delta [ppm] 11.6 (br s, 1H), 10.92 (br s, 1H), 8.80 (s, 1H), 7.61 (d, 1H), 6.57 (m, 1H), 4.44 (d×d, 1H), 3.66 (s, 3H), 3.15 (m, 1H), 2.89 (t, 1H), 2.79 (d, 1H), 2.57 (q, 2H), 2.24 (m, 3H), 1.88 (m, 2H), 1.74-0.72 (m, 14H), 1.24 (s, 3H), 1.23 (s, 3H), 1.18 (d, 3H), 1.15 (d, 3H), 1.08 (s, 3H), 0.94 (s, 3H), 0.83 (s, 3H), 0.81 (s, 3H), 0.78 (s, 3H).LC/MS: m/z=705.98 (M+H+).

Yield	Reaction Conditions	Operation in experiment
	In N,N-dimethyl-formamide; for 2h;	Acid 5 is reacted in the presence of an excess of methyl iodide in DMF at 1000 0C for 2 h. Compound 7 is then isolated as a colorless solid. NMR and mass spectra data for compounds 3, 5 and 7 correspond to values found in the literature.
	With N,N-dimethyl-formamide; at 1000℃; for 2h;	Acid 5 is reacted in the presence of an excess of methyl iodide in DMF at 1000 C. for 2 h. Compound 7 is then isolated as a colorless solid.

Yield	Reaction Conditions	Operation in experiment
> 80%	With water;Heating;	Compound 3 is heated in water (see ROSS, J. Chem.Soc. (C), p. 1816-1821, 1966) to obtain 4- hydroxypyridine-3-carboxylic acid 5 as a colorless solid (>80%) .
> 80%	With water;	Compound 3 is heated in water (see ROSS, J. Chem. Soc. (C), p. 1816-1821, 1966) to obtain 4-hydroxypyridine-3-carboxylic acid 5 as a colorless solid (>80%).

Yield	Reaction Conditions	Operation in experiment
56%		To a solution of <strong>[609-70-1]4-hydroxynicotinic acid</strong> (2.00 g, 14.4 mmol) in DMF (30 mL) is added sodium hydride (0.62 g, 55% dispersion in mineral oil, 14.2 mmol). After stirring for 10 min at room temperature, 4-cyanobenzyl bromide (2.88 g, 14.7 mmol) is added. After stirring for 2 h at room temperature, DMF (15 mL) is added and the reaction mixture is diluted with water. The formed precipitate is filtered off and dried. Yield: 2.57 g (56%> of theory); ESI mass spectrum: [M+H]+ = 255; Retention time HPLC: 0.68 min (Z002 002).
2.57 g		To a solution of <strong>[609-70-1]4-hydroxynicotinic acid</strong> (2.00 g, 14.4 mmol) in DMF (30 mL) is added sodium hydride (0.62 g, 55% dispersion in mineral oil, 14.2 mmol). After stirring for 10 min at room temperature, 4-cyanobenzyl bromide (2.88 g, 14.7 mmol) is added. After stirring for 2 h at room temperature, DMF (15 mL) is added and the reaction mixture is diluted with water. The formed precipitate is filtered off and dried. Yield: 2.57 g (56% of theory); ESI mass spectrum: [M+H]+=255; Retention time HPLC: 0.68 min (Z002-002).

[ CAS No. 609-70-1 ] {[proInfo.proName]}

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