[(1S)-1-aminopropyl]phosphonic acid

• ChemBase ID: 148925
• Molecular Formular: C3H10NO3P
• Molecular Mass: 139.090161
• Monoisotopic Mass: 139.03982982
• SMILES: CC[C@@H](N)P(=O)(O)O
• Canonical SMILES: CC[C@H](P(=O)(O)O)N
• InChI: InChI=1S/C3H10NO3P/c1-2-3(4)8(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/t3-/m0/s1
• InChIKey: DELJNDWGTWHHFA-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S)-1-aminopropyl]phosphonic acid
• IUPAC Traditional name: (1S)-1-aminopropylphosphonic acid
• Synonyms: (1S)-(+)-(1-Aminopropyl)phosphonic acid; (1S)-(+)-(1-氨丙基)膦酸

Database IDs

• CAS Number: 98048-99-8
• MDL Number: MFCD00799472
• PubChem SID: 162243095; 24870768
• PubChem CID: 6994862

CALCULATED PROPERTIES

• Acid pKa: -0.24213813
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.1470904
• LogD (pH = 7.4): -2.7179682
• Log P: -2.131822
• Molar Refractivity: 29.7132 cm^3
• Polarizability: 12.118418 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 265-269 °C(lit.)
• Optical Rotation: [α]20/D +16.5°, c = 2 in 1 M NaOH

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%
• Linear Formula: C2H5CH(NH2)P(O)(OH)2

DETAILS

Sigma Aldrich - 471895

Packaging
250 mg in glass bottle