sodium 3-aminopropane-1-sulfonate hydrate

• ChemBase ID: 136718
• Molecular Formular: C3H10NNaO4S
• Molecular Mass: 179.17057
• Monoisotopic Mass: 179.02282309
• SMILES: C(CN)CS(=O)(=O)[O-].O.[Na+]
• Canonical SMILES: NCCCS(=O)(=O)[O-].O.[Na+]
• InChI: InChI=1S/C3H9NO3S.Na.H2O/c4-2-1-3-8(5,6)7;;/h1-4H2,(H,5,6,7);;1H2/q;+1;/p-1
• InChIKey: XMGAYSFRNDVINT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-aminopropane-1-sulfonate hydrate
• IUPAC Traditional name: sodium 3-aminopropanesulfonate hydrate
• Synonyms: 3-Amino-1-propanesulfonic acid sodium salt; 3-氨基-1-丙磺酸 钠盐

Database IDs

• CAS Number: 81028-90-2
• MDL Number: MFCD00151037
• PubChem SID: 162230988
• PubChem CID: 71309980

CALCULATED PROPERTIES

• Acid pKa: -0.9934414
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.554733
• LogD (pH = 7.4): -2.5553977
• Log P: -2.5547276
• Molar Refractivity: 28.3488 cm^3
• Polarizability: 12.412745 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 °C (dec.)(lit.)

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

• Linear Formula: H2N(CH2)3SO3Na · xH2O