Basic information
- Name:
Benzenepropanoic acid, a-hydrazinyl-3,4-dihydroxy-a-methyl-, (aS)-
- Superlist Name:
- S-(-)-Carbidopa
- CAS No.:
28860-95-9
- Molecular Structure:
- Formula:
- C10H14N2O4
- Molecular Weight:
- 226.26
- Deleted CAS:
- 31823-41-3|27925-91-3
- Synonyms:
- Benzenepropanoicacid, a-hydrazino-3,4-dihydroxy-a-methyl-, (S)-;Hydrocinnamic acid, a-hydrazino-3,4-dihydroxy-a-methyl-, L- (8CI);(-)-L-a-Hydrazino-3,4-dihydroxy-a-methylhydrocinamic acid;(-)-L-a-Hydrazino-3,4-dihydroxy-a-methylhydrocinnamic acidmonohydrate;1-a-(3,4-Dihydroxybenzyl)-a-hydrazinopropionic acid;Carbidopa;Hydrazino-a-methyldopa;L-3-(3,4-Dihydroxyphenyl)-2-methyl-2-hydrazinopropionic acid;L-a-Hydrazino-3,4-dihydroxy-a-methylbenzenepropanoic acid;L-a-Methyl-a-hydrazino-b-(3,4-dihydroxyphenyl)propionicacid;L-a-Methyldopahydrazine;Lodosyn;MK 486;N-Aminomethyldopa;
- EINECS:
- 249-271-9
- Density:
- 1.42 g/cm3
- Boiling Point:
- 528.7 °C at 760 mmHg
- Flash Point:
- 273.5 °C
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Specification
The IUPAC name of Carbidopa is (2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid. With the CAS registry number 28860-95-9, it is also named as (-)-L-alpha-Hydrazino-3,4-dihydroxy-alpha-methylhydrocinnamic acid; Hadrazino-alpha-methyldopa. The product's categories are L-Aromatic Amino Acid Decarboxylase. It is powder which is toxic. When heated to decomposition it emits toxic fumes of NOx. So the storage environment should be ventilate, low-temperature and dry.
The other characteristics of this product can be summarized as: (1)ACD/LogP: -0.19; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -2.54; (4)ACD/LogD (pH 7.4): -2.76; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 7; (12)Index of Refraction: 1.641; (13)Molar Refractivity: 57.49 cm3; (14)Molar Volume: 159.2 cm3; (15)Polarizability: 22.79×10-24 cm3; (16)Surface Tension: 74 dyne/cm; (17)Enthalpy of Vaporization: 84.58 kJ/mol; (18)Vapour Pressure: 5.27E-12 mmHg at 25°C; (19)Rotatable Bond Count: 4; (20)Tautomer Count: 18; (21)Exact Mass: 226.095357; (22)MonoIsotopic Mass: 226.095357; (23)Topological Polar Surface Area: 116; (24)Heavy Atom Count: 16.
Uses of Carbidopa: It can inhibit an enzyme which is important in the biosynthesis of L-tryptophan to serotonin and in the biosynthesis of L-DOPA to Dopamine. So it is used as peripheral decarboxylase inhibitor and used in combination with levodopa for treatment of Parkinsonism. The combination of carbidopa/levodopa enhances the bioavailability of carbidopa and levodopa. It is also used in combination with 5-HTP, a naturally occurring amino acid which is a precursor to the neurotransmitter serotonin and an intermediate in tryptophan metabolism.
People can use the following data to convert to the molecule structure.
1. SMILES: O=C(O)[C@@](NN)(Cc1cc(O)c(O)cc1)C;
2. InChI: InChI=1/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1.
The following is the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 468mg/kg (468mg/kg) | Yakkyoku. Pharmacy. Vol. 31, Pg. 1127, 1980. | |
| rat | LD50 | intraperitoneal | 2804mg/kg (2804mg/kg) | Yakkyoku. Pharmacy. Vol. 31, Pg. 1127, 1980. |