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2-Mercaptonicotinic acid

2-Mercaptonicotinic acid structure

CAS No:
38521-46-9
Formula:
C6H5NO2S
Chemical Name:
2-Mercaptonicotinic acid
Synonyms:
3-Pyridinecarboxylic acid,1,2-dihydro-2-thioxo-;1,2-Dihydro-2-thioxo-3-pyridinecarboxylic acid;2-Mercaptonicotinic acid;2-Mercaptopyridine-3-carboxylic acid;3-Aza-2-thiosalicylic acid;2-Mercapto-3-carboxypyridine;2-Sulfanylpyridine-3-carboxylic acid;2-Thioxo-1,2-dihydro-pyridine-3-carboxylic acid;2-Sulfanylidene-1H-pyridine-3-carboxylic acid
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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Description

yellow powder

2-Mercaptonicotinic acid Basic Attributes

Molecular Weight：

155.17

Exact Mass：

155.17

BRN：

119029

UNII：

EU7D859ABZ

DSSTox ID：

DTXSID9068110

HScode：

2933399090

Characteristics

PSA：

81.4

XLogP3：

0.5

Appearance：

yellow crystalline (fine)

Density：

1.4±0.1 g/cm3

Melting Point：

270 °C

Boiling Point：

295.3°C at 760 mmHg

Flash Point：

158.0±23.7 °C

Refractive Index：

1.653

Water Solubility：

>23.3 [ug/mL]

Storage Conditions：

Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Safety Information

Hazard category：

IRRITANT

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

36/37/38

safety instructions：

26-37/39

Marks：

Hazard note：

Irritant

Stability/Shelf Life：

Stable at room temperature in closed containers under normal storage and handling conditions.

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H315-H319-H335

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 47 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

2-mercaptonicotinic acid

2-Mercaptonicotinic acid Use and Manufacturing

Methods of Manufacturing

A suspension of 2-chloronicotinic acid (790 mg, 5 mmol) and thiourea (457 mg, 6 mmol) was suspended in water (15 mL), refluxed at 90°C for 8 h, cooled to room temperature to give a pale yellow suspension. For 8 or so, stirring 10min, adding dilute hydrochloric acid, precipitation of light yellow solid, filtered out drying, the target compound (590mg, 84percent).

Uses

Used as pharmaceutical intermediate

Manufacturing Info：

3-Pyridinecarboxylic acid, 1,2-dihydro-2-thioxo-: ACTIVE|PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Computed Properties

Molecular Weight:155.18
XLogP3:0.5
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:155.00409958
Monoisotopic Mass:155.00409958
Topological Polar Surface Area:81.4
Heavy Atom Count:10
Complexity:242
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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CAS No.: 38521-46-9

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