3-aminopropanoic acid

• ChemBase ID: 135254
• Molecular Formular: C3H7NO2
• Molecular Mass: 90.0865889
• Monoisotopic Mass: 90.04471336
• SMILES: C(C[15NH2])C(=O)O
• Canonical SMILES: [15NH2]CCC(=O)O
• InChI: InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)/i4+1
• InChIKey: UCMIRNVEIXFBKS-AZXPZELESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminopropanoic acid
• IUPAC Traditional name: β alanine
• Synonyms: 3-Aminopropionic acid-15N; β-Alanine-15N; 3-氨基丙酸-15N; β-丙氨酸-15N

Database IDs

• MDL Number: MFCD00190511
• PubChem SID: 162229529
• PubChem CID: 71309180

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: 205 °C (dec.)(lit.)
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Purity: 99% (CP)
• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 90.07 by atom % calculation
• Linear Formula: H215NCH2CH2CO2H

DETAILS

Sigma Aldrich - 609056

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.