CAS No.454-29-5,DL-Homocysteine Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	454-29-5
Name:	DL-Homocysteine
Article Data:	30

Formula:	C₄H₉NO₂S
Molecular Weight:	268.358
Synonyms:	(+-)-Homocysteine;BRN 5493225;D,L-Homocysteine;DL-2-Amino-4-mercaptobutyric acid;NSC 206252;454-29-5;
EINECS:	207-222-9
Density:	1.259 g/cm³
Melting Point:	232-233 °C(lit.)
Boiling Point:	299.691 °C at 760 mmHg
Flash Point:	135.048 °C
Appearance:	White powder
Safety:	22-24/25
PSA:	102.12000
LogP:	0.41850

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Specification

The Homocysteine with CAS registry number of 454-29-5 is also known as DL-2-Amino-4-mercaptobutyric acid. The IUPAC name is 2-Amino-4-sulfanylbutanoic acid. It belongs to product categories of Amino Acids. Its EINECS registry number is 207-222-9. In addition, the formula is C₄H₉NO₂S and the molecular weight is 135.18. This chemical is a white powder and should be sealed in a ventilated and dry place away from oxidizing agents at the temperature of 2-8 °C. During using it, avoid contact with skin and eyes and do not breathe dust.

Physical properties about Homocysteine are: (1)ACD/LogP: 0.20; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 3; (7)#H bond donors: 3; (8)#Freely Rotating Bonds: 5; (9)Index of Refraction: 1.538; (10)Molar Refractivity: 33.535 cm³; (11)Molar Volume: 107.29 cm³; (12)Surface Tension: 54.387 dyne/cm; (13)Density: 1.26 g/cm³; (14)Flash Point: 135.048 °C; (15)Enthalpy of Vaporization: 59.366 kJ/mol; (16)Boiling Point: 299.691 °C at 760 mmHg.

Uses of Homocysteine: it is used to produce S-(3-indolylmethyl)-homocysteine by reaction with indol-3-ylmethyl-dimethyl-amine. The reaction occurs with reagent aq. NaOH and other condition of heating for 0.5 hour. The yield is about 75%.

Homocysteine is used to produce S-(3-indolylmethyl)-homocysteine by reaction with indol-3-ylmethyl-dimethyl-amine.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: C(CS)C(C(=O)O)N
2. InChI: InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)
3. InChIKey: FFFHZYDWPBMWHY-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	500mg/kg (500mg/kg)		National Technical Information Service. Vol. AD277-689,
mouse	LD50	intravenous	770mg/kg (770mg/kg)		Yakugaku Zasshi. Journal of Pharmacy. Vol. 89, Pg. 1138, 1969.