Name: 3-aminopyridine-2-carboxaldehyde thiosemicarbazone
SKU: 143621-35-6

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Basic Information

Molecular Structure:
CAS No.:	143621-35-6
Name:	3-aminopyridine-2-carboxaldehyde thiosemicarbazone
Article Data:	3

Formula:	C₇H₉N₅S
Molecular Weight:	195.248
Synonyms:	3-Aminopyridine-2-carboxaldehyde thiosemicarbazone;NSC 663249;OCX 191;Pan811;Triapine;
Density:	1.467 g/cm³
Melting Point:	234 °C
Boiling Point:	435.961 °C at 760 mmHg
Flash Point:	217.462 °C
Hazard Symbols:	Xn
Risk Codes:	22-36/37/38
Safety:	26
PSA:	125.95000
LogP:	1.52370

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Specification

The 3-Amino-Pyridine-2-Carboxaldehyde, with the CAS registry number 143621-35-6, has the systematic name of (2E)-2-[(3-aminopyridin-2-yl)methylidene]hydrazinecarbothioamide. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₇H₉N₅S.

The characteristics of 3-Amino-Pyridine-2-Carboxaldehyde are as followings: (1)ACD/LogP: 1.36; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 2; (6)ACD/BCF (pH 7.4): 2; (7)ACD/KOC (pH 5.5): 49; (8)ACD/KOC (pH 7.4): 49; (9)#H bond acceptors: 5; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 121.41 Å²; (13)Index of Refraction: 1.72; (14)Molar Refractivity: 52.571 cm³; (15)Molar Volume: 133.113 cm³; (16)Polarizability: 20.841×10^-24cm³; (17)Surface Tension: 61.14 dyne/cm; (18)Density: 1.467 g/cm³; (19)Flash Point: 217.462 °C; (20)Enthalpy of Vaporization: 69.233 kJ/mol; (21)Boiling Point: 435.961 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: S=C(N\N=C\c1ncccc1N)N
(2)InChI: InChI=1/C7H9N5S/c8-5-2-1-3-10-6(5)4-11-12-7(9)13/h1-4H,8H2,(H3,9,12,13)/b11-4+
(3)InChIKey: XMYKNCNAZKMVQN-NYYWCZLTBO

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LD	intravenous	> 10mg/kg (10mg/kg)	GASTROINTESTINAL: NAUSEA OR VOMITING	International Journal of Toxicology. Vol. 19, Pg. 85, 2000.
rat	LDLo	intravenous	20mg/kg (20mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS KIDNEY, URETER, AND BLADDER: OTHER CHANGES IN URINE COMPOSITION	International Journal of Toxicology. Vol. 19, Pg. 85, 2000.