2-amino(1,2-13C2)ethan-1-ol hydrochloride

• ChemBase ID: 139741
• Molecular Formular: C2H8ClNO
• Molecular Mass: 99.52932968
• Monoisotopic Mass: 99.03615124
• SMILES: [13CH2]([13CH2]O)N.Cl
• Canonical SMILES: N[13CH2][13CH2]O.Cl
• InChI: InChI=1S/C2H7NO.ClH/c3-1-2-4;/h4H,1-3H2;1H/i1+1,2+1
• InChIKey: PMUNIMVZCACZBB-AWQJXPNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino(1,2-^1^3C₂)ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-amino(1,2-^1^3C₂)ethanol hydrochloride
• Synonyms: 2-Aminoethanol-13C2 hydrochloride; Ethanolamine-13C2 hydrochloride; 乙醇胺-13C2 盐酸盐; 2-氨基乙醇-13C2 盐酸盐

Database IDs

• CAS Number: 1173019-25-4
• MDL Number: MFCD00144263
• PubChem SID: 162233989
• PubChem CID: 71310298

CALCULATED PROPERTIES

• Acid pKa: 15.610099
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.3092356
• LogD (pH = 7.4): -3.4192636
• Log P: -1.3155609
• Molar Refractivity: 16.2111 cm^3
• Polarizability: 6.5665693 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-86 °C(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 99.51 by atom % calculation
• Linear Formula: HO13CH213CH2NH2 · HCl

DETAILS

Sigma Aldrich - 606308

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.