2-({2-[bis(carboxymethyl)amino]ethyl}sulfanyl)acetic acid hydrate

• ChemBase ID: 134482
• Molecular Formular: C8H15NO7S
• Molecular Mass: 269.2722
• Monoisotopic Mass: 269.05692283
• SMILES: C(CSCC(=O)O)N(CC(=O)O)CC(=O)O.O
• Canonical SMILES: OC(=O)CSCCN(CC(=O)O)CC(=O)O.O
• InChI: InChI=1S/C8H13NO6S.H2O/c10-6(11)3-9(4-7(12)13)1-2-16-5-8(14)15;/h1-5H2,(H,10,11)(H,12,13)(H,14,15);1H2
• InChIKey: YITJLKFKKDCQLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[bis(carboxymethyl)amino]ethyl}sulfanyl)acetic acid hydrate
• IUPAC Traditional name: ({2-[bis(carboxymethyl)amino]ethyl}sulfanyl)acetic acid hydrate
• Synonyms: N,N,S-Tris(carboxymethyl)cysteamine; N-[2-(Carboxymethylthio)ethyl]iminodiacetic acid monohydrate; N,N,S-三(羧甲基)半胱胺; N-[2-(羧甲基硫代)乙基]亚氨基二乙酸 一水合物

Database IDs

• CAS Number: 81877-53-4
• MDL Number: MFCD01862973
• Beilstein Number: 6880817
• PubChem SID: 162228758; 24853116
• PubChem CID: 71308803

CALCULATED PROPERTIES

• Acid pKa: 2.4012434
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -7.525655
• LogD (pH = 7.4): -10.415936
• Log P: -3.7484791
• Molar Refractivity: 55.5154 cm^3
• Polarizability: 21.883877 Å^3
• Polar Surface Area: 115.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~205 °C (dec.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (T)
• Impurities: ~7% water
• Empirical Formula (Hill Notation): C8H13NO6S · H2O

DETAILS

Sigma Aldrich - 21925

Packaging
1 g in poly tube