(1-aminobutyl)phosphonic acid

• ChemBase ID: 138830
• Molecular Formular: C4H12NO3P
• Molecular Mass: 153.116741
• Monoisotopic Mass: 153.05547988
• SMILES: CCCC(N)P(=O)(O)O
• Canonical SMILES: CCCC(P(=O)(O)O)N
• InChI: InChI=1S/C4H12NO3P/c1-2-3-4(5)9(6,7)8/h4H,2-3,5H2,1H3,(H2,6,7,8)
• InChIKey: UAEPDDGDPAPPHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-aminobutyl)phosphonic acid
• IUPAC Traditional name: 1-aminobutylphosphonic acid
• Synonyms: (1-Aminobutyl)phosphonic acid; (1-氨基丁基)膦酸

Database IDs

• CAS Number: 13138-36-8
• MDL Number: MFCD00039779
• PubChem SID: 162233081
• PubChem CID: 272986

CALCULATED PROPERTIES

• Acid pKa: -0.2423108
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.726858
• LogD (pH = 7.4): -2.2978706
• Log P: -1.7115828
• Molar Refractivity: 34.3142 cm^3
• Polarizability: 13.923952 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

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: 98%
• Empirical Formula (Hill Notation): C4H12NO3P