2-[(phosphonomethyl)amino]acetic acid; propan-2-amine

• ChemBase ID: 147335
• Molecular Formular: C6H17N2O5P
• Molecular Mass: 228.183341
• Monoisotopic Mass: 228.08750828
• SMILES: CC(C)N.C(C(=O)O)NCP(=O)(O)O
• Canonical SMILES: OC(=O)CNCP(=O)(O)O.CC(N)C
• InChI: InChI=1S/C3H8NO5P.C3H9N/c5-3(6)1-4-2-10(7,8)9;1-3(2)4/h4H,1-2H2,(H,5,6)(H2,7,8,9);3H,4H2,1-2H3
• InChIKey: ZEKANFGSDXODPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(phosphonomethyl)amino]acetic acid; propan-2-amine
• IUPAC Traditional name: isopropylamine; roundup
• Synonyms: N-(Phosphonomethyl)glycine, monoisopropylamine salt solution; N-(膦酰基甲基)甘氨酸异丙胺盐 溶液

Database IDs

• CAS Number: 38641-94-0
• MDL Number: MFCD00075118
• PubChem SID: 162241525; 24860518
• PubChem CID: 38078

CALCULATED PROPERTIES

• Acid pKa: -0.58336174
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.5950933
• LogD (pH = 7.4): -7.237245
• Log P: -3.0976436
• Molar Refractivity: 31.3547 cm^3
• Polarizability: 12.89791 Å^3
• Polar Surface Area: 106.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.218 g/mL at 25 °C
• Refractive Index: n20/D 1.435

Safety Information

• European Hazard Symbols: Nature polluting (N)
• German water hazard class: 3
• Risk Statements: 51/53
• Safety Statements: 61
• GHS Pictograms: GHS09
• GHS Hazard statements: H411
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Concentration: 40 wt. % in H2O
• Linear Formula: (HO)2P(O)CH2NHCH2CO2H·(CH3)2CHNH2

DETAILS

Sigma Aldrich - 338109

Packaging
5, 100 mL in glass bottle