(3-aminopropyl)phosphonic acid

• ChemBase ID: 68551
• Molecular Formular: C3H10NO3P
• Molecular Mass: 139.090161
• Monoisotopic Mass: 139.03982982
• SMILES: C(CCN)P(=O)(O)O
• Canonical SMILES: NCCCP(=O)(O)O
• InChI: InChI=1S/C3H10NO3P/c4-2-1-3-8(5,6)7/h1-4H2,(H2,5,6,7)
• InChIKey: GSZQTIFGANBTNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-aminopropyl)phosphonic acid
• IUPAC Traditional name: 3-aminopropylphosphonic acid
• Synonyms: 3-Aminopropylphosphonic acid; (3-Aminopropyl)phosphonic acid; 3-Aminopropylphosphonic acid; 3-氨基丙基磷酸

Database IDs

• CAS Number: 13138-33-5
• MDL Number: MFCD00008222
• PubChem SID: 162034282; 24856285
• PubChem CID: 97587

CALCULATED PROPERTIES

• Acid pKa: 1.7900784
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.0260744
• LogD (pH = 7.4): -3.080023
• Log P: -3.0257545
• Molar Refractivity: 30.117 cm^3
• Polarizability: 12.118418 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 290-294°C; 294 °C (dec.)(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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

Pharmacology Properties

• Gene Information: rat ... Gabbr1(81657)

Product Information

• Purity: 95+%; 98%
• Linear Formula: H2N(CH2)3P(O)(OH)2

DETAILS

Sigma Aldrich - 268615

Biochem/physiol Actions
GABAB receptor agonist; antagonist of basal prolactin secretion.
Packaging
1 g in glass bottle