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6164-87-0

Basic Information
CAS No.: 6164-87-0
Name: 3-HYDROXYMETHYLPYRIDINIUMHYDROGEN-L(+)-TARTARIC ACID SALT
Article Data: 1
Molecular Structure:
Molecular Structure of 6164-87-0 (3-HYDROXYMETHYLPYRIDINIUMHYDROGEN-L(+)-TARTARIC ACID SALT)
Formula: C10H13NO7
Molecular Weight: 259.21
Synonyms: (2R,3R)-2,3-Dihydroxybutanedioic acid; pyridin-3-ylmethanol;3-Pyridinemethanol,(2R,3R)-2,3-dihydroxybutanedioate (1:1) (salt);
EINECS: 228-199-1
Melting Point: 147-148°
Boiling Point: 399.3°C at 760 mmHg
Flash Point: 209.4°C
PSA: 148.18000
LogP: -1.54870
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Specification

The Nicotinyl alcohol D-tartrate, with the CAS registry number 6164-87-0, is also known as Pyridin-3-ylmethanol (2R, 3R)-2, 3-dihydroxysuccinate. Its EINECS registry number is 228-199-1. This chemical's molecular formula is C10H13NO7 and molecular weight is 259.21. What's more, its IUPAC name is (2R, 3R)-2, 3-Dihydroxybutanedioic acid; pyridin-3-ylmethanol. This chemical's classification code is Drug / Therapeutic Agent.

Physical properties about Nicotinyl alcohol D-tartrate are: (1)H-Bond Donor: 5; (2)H-Bond Acceptor: 8; (3)Rotatable Bond Count: 4; (4)Exact Mass: 259.069202; (5)MonoIsotopic Mass: 259.069202; (6)Topological Polar Surface Area: 148; (7)Heavy Atom Count: 18; (8)Formal Charge: 0; (9)Complexity: 199; (10)Isotope Atom Count: 0; (11)Defined Atom StereoCenter Count: 2; (12)Undefined Atom StereoCenter Count: 0; (13)Defined Bond StereoCenter Count: 0; (14)Undefined Bond StereoCenter Count: 0; (15)Covalently-Bonded Unit Count: 2.

You can still convert the following datas into molecular structure:
(1) Canonical SMILES: C1=CC(=CN=C1)CO.C(C(C(=O)O)O)(C(=O)O)O
(2) Isomeric SMILES: C1=CC(=CN=C1)CO.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
(3) InChI: InChI=1S/C6H7NO.C4H6O6/c8-5-6-2-1-3-7-4-6;5-1(3(7)8)2(6)4(9)10/h1-4,8H,
5H2;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
(4) InChIKey: NPORIZAYKBQYLF-LREBCSMRSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 1410mg/kg (1410mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: MUSCLE WEAKNESS

BEHAVIORAL: ATAXIA
Pharmaceutical Chemistry Journal Vol. 18, Pg. 175, 1984.
mouse LD50 intravenous 1600mg/kg (1600mg/kg)   Drugs in Japan Vol. -, Pg. 778, 1990.
mouse LD50 oral 3300mg/kg (3300mg/kg)   Yakkyoku. Pharmacy. Vol. 27, Pg. 1401, 1976.
mouse LD50 subcutaneous 1980mg/kg (1980mg/kg)   Drugs in Japan Vol. -, Pg. 778, 1990.
rat LD50 intravenous 1540mg/kg (1540mg/kg)   Drugs in Japan Vol. -, Pg. 778, 1990.
rat LD50 oral 5790mg/kg (5790mg/kg)   Drugs in Japan Vol. -, Pg. 778, 1990.
rat LD50 subcutaneous 1680mg/kg (1680mg/kg)   Drugs in Japan Vol. -, Pg. 778, 1990.