(2S)-2-amino-3-sulfanylpropanoic acid hydrate hydrochloride

• ChemBase ID: 155553
• Molecular Formular: C3H10ClNO3S
• Molecular Mass: 175.6344
• Monoisotopic Mass: 175.00699187
• SMILES: C([C@H](C(=O)O)N)S.O.Cl
• Canonical SMILES: N[C@@H](C(=O)O)CS.O.Cl
• InChI: InChI=1S/C3H7NO2S.ClH.H2O/c4-2(1-7)3(5)6;;/h2,7H,1,4H2,(H,5,6);1H;1H2/t2-;;/m1../s1
• InChIKey: QIJRTFXNRTXDIP-YBBRRFGFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-sulfanylpropanoic acid hydrate hydrochloride
• IUPAC Traditional name: L cysteine hydrate hydrochloride
• Synonyms: D-2-Amino-3-mercaptopropionic acid hydrochloride monohydrate; H-D-Cys-OH.HCl.H2O; D-Cysteine hydrochloride monohydrate; D-半胱氨酸盐酸盐单水化合物; D-半胱氨酸 盐酸盐 一水合物

Database IDs

• CAS Number: 207121-46-8; 32443-99-5
• EC Number: 251-043-9
• MDL Number: MFCD00150051
• Beilstein Number: 5645478
• PubChem SID: 24893006; 162249691; 24858186
• PubChem CID: 10176341

CALCULATED PROPERTIES

• Acid pKa: 2.3459952
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.7920592
• LogD (pH = 7.4): -2.8006835
• Log P: -2.7921333
• Molar Refractivity: 28.2236 cm^3
• Polarizability: 11.415023 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184-186°C
• Optical Rotation: [α]20/D -6.2±0.3°, c = 10% in 1 M HCl; -5.5 (c=5 in 5N HCl)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... NARG2(79664)mouse ... NARG2(93697)rat ... LOC686240(686240), NARG2(691379)

Product Information

• Purity: ≥98% (TLC); ≥99.0% (RT); 99%
• Grade: puriss.
• Linear Formula: HSCH2CH(NH2)COOH · HCl · H2O

DETAILS

Sigma Aldrich - C8005

Other Notes
Unnatural isomer of cysteine.
Packaging
1 g in poly tube
250, 500 mg in poly bottle
5 g in poly bottle

Sigma Aldrich - 30140

Other Notes
Unnatural isomer of cysteine.