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| CAS No.: | 3569-99-1 |
|---|---|
| Name: | 3-Pyridinecarboxylic acid N-hydroxymethylamide |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C7H8N2O2 |
| Molecular Weight: | 152.153 |
| Synonyms: | Nicotinamide,N-(hydroxymethyl)- (6CI,7CI,8CI);3-Pyridinecarboxylic acid hydroxymethylamide;Bilamid;Bilizorin;Bilocid;Biloide;Biobilan;C 1094;Cholamid;Cholamide;Cholamide (pyridine derivative);Choligen;Coloton;Felosan;Isochol;N-(Hydroxymethyl)-3-pyridinecarboxamide;N-(Hydroxymethyl)nicotinamide;Nicodin;Nicodine;Nicoform;Nicometamide;Nifoform;Nikodin;Nikoform;Nikomethamide; |
| EINECS: | 222-668-4 |
| Density: | 1.262 g/cm3 |
| Melting Point: | 152-154 °C(lit.) |
| Boiling Point: | 427.7 °C at 760 mmHg |
| Flash Point: | 212.5 °C |
| Appearance: | White Solid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 62.22000 |
| LogP: | 0.15210 |
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Specification
The N-(Hydroxymethyl)nicotinamide is an organic compound with the formula C7H8N2O2. The IUPAC name of this chemical is N-(hydroxymethyl)pyridine-3-carboxamide. With the CAS registry number 3569-99-1, it is also named as Pyridine-3-carboxylic Acid N-Methylolamide. The product's categories are Heterocyclic Compounds; Intermediates & Fine Chemicals; Pharmaceuticals. Besides, it should be stored in a dark closed and well-ventilated place.
Physical properties about N-(Hydroxymethyl)nicotinamide are: (1)ACD/LogP: -0.80; (2)ACD/LogD (pH 5.5): -0.8; (3)ACD/LogD (pH 7.4): -0.8; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 8.77; (7)ACD/KOC (pH 7.4): 8.79; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 42.43 Å2; (12)Index of Refraction: 1.569; (13)Molar Refractivity: 39.5 cm3; (14)Molar Volume: 120.5 cm3; (15)Polarizability: 15.65×10-24cm3; (16)Surface Tension: 57.1 dyne/cm; (17)Density: 1.262 g/cm3; (18)Flash Point: 212.5 °C; (19)Enthalpy of Vaporization: 71.97 kJ/mol; (20)Boiling Point: 427.7 °C at 760 mmHg; (21)Vapour Pressure: 4.46E-08 mmHg at 25°C.
Preparation: this chemical can be prepared by nicotinonitrile and formaldehyde. This reaction will need reagent H2O, anion exchange resin AB-17-8 OH-form, ammonia. The reaction time is 60 min with reaction temperature of 60 - 90 °C. The yield is about 75.7%.
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Uses of N-(Hydroxymethyl)nicotinamide: it can be used to produce nicotinonitrile at temperature of 600 - 650 °C. The yield is about 67%.
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When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(NCO)c1cccnc1
(2)InChI: InChI=1/C7H8N2O2/c10-5-9-7(11)6-2-1-3-8-4-6/h1-4,10H,5H2,(H,9,11)
(3)InChIKey: JRFKIOFLCXKVOT-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C7H8N2O2/c10-5-9-7(11)6-2-1-3-8-4-6/h1-4,10H,5H2,(H,9,11)
(5)Std. InChIKey: JRFKIOFLCXKVOT-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 2160mg/kg (2160mg/kg) | Acta Poloniae Pharmaceutica. For English translation, see APPFAR. Vol. 17, Pg. 73, 1960. | |
| rat | LD50 | intraperitoneal | 3100mg/kg (3100mg/kg) | Archiv der Pharmazie Vol. 305, Pg. 427, 1972. |