3-amino(3-13C)propanoic acid

• ChemBase ID: 135656
• Molecular Formular: C3H7NO2
• Molecular Mass: 91.07924374
• Monoisotopic Mass: 91.0480682
• SMILES: C([13CH2][15NH2])C(=O)O
• Canonical SMILES: [15NH2][13CH2]CC(=O)O
• InChI: InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)/i2+1,4+1
• InChIKey: UCMIRNVEIXFBKS-NDLBAUGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino(3-^1^3C)propanoic acid
• IUPAC Traditional name: 3-amino(3-^1^3C)propanoic acid
• Synonyms: β-Alanine-3-13C, 15N; β-丙氨酸-3-13C, 15N

Database IDs

• MDL Number: MFCD09842683
• PubChem SID: 162229929
• PubChem CID: 71309357

CALCULATED PROPERTIES

• Acid pKa: 4.0843987
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.1865036
• LogD (pH = 7.4): -3.173632
• Log P: -3.1735895
• Molar Refractivity: 20.7028 cm^3
• Polarizability: 8.358352 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 °C (dec.)
• Mass Shift: M+2

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Linear Formula: H215N13CH2CH2COOH

DETAILS

Sigma Aldrich - 665541

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.