2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid amine

• ChemBase ID: 157903
• Molecular Formular: C5H15N2O4P
• Molecular Mass: 198.157361
• Monoisotopic Mass: 198.0769436
• SMILES: CP(=O)(CCC(C(=O)O)N)O.N
• Canonical SMILES: OC(=O)C(CCP(=O)(O)C)N.N
• InChI: InChI=1S/C5H12NO4P.H3N/c1-11(9,10)3-2-4(6)5(7)8;/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10);1H3
• InChIKey: ZBMRKNMTMPPMMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid amine
• IUPAC Traditional name: basta amine
• Synonyms: 2-Amino-4-(hydroxymethylphosphinyl)butyric acid ammonium salt; DL-Phosphinothricin; Glufosinate-ammonium; 2-氨基-4-[羟基(甲基)膦酰基]丁酸 铵盐; DL-草胺膦; 草铵膦

Database IDs

• CAS Number: 77182-82-2
• EC Number: 278-636-5
• MDL Number: MFCD00055562
• Beilstein Number: 8163399
• PubChem SID: 162252039
• PubChem CID: 11564649

CALCULATED PROPERTIES

• Acid pKa: 1.8575279
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -6.220079
• LogD (pH = 7.4): -7.120854
• Log P: -3.7824583
• Molar Refractivity: 39.661 cm^3
• Polarizability: 15.907188 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 °C
• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: EK7713600
• European Hazard Symbols: Toxic (T)
• German water hazard class: 1
• Risk Statements: 60-63-20/21/22-48/20/22
• Safety Statements: 53-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H332-H360Fd-H373
• GHS Precautionary statements: P201-P280-P308 + P313
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C5H15N2O4P

DETAILS

Sigma Aldrich - 45520

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