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

• ChemBase ID: 138316
• Molecular Formular: C6H16NO3P
• Molecular Mass: 181.169901
• Monoisotopic Mass: 181.08678001
• SMILES: CCCCC[C@@H](N)P(=O)(O)O
• Canonical SMILES: CCCCC[C@H](P(=O)(O)O)N
• InChI: InChI=1S/C6H16NO3P/c1-2-3-4-5-6(7)11(8,9)10/h6H,2-5,7H2,1H3,(H2,8,9,10)/t6-/m0/s1
• InChIKey: ODMTWOKJHVPSLP-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S)-1-aminohexyl]phosphonic acid
• IUPAC Traditional name: (1S)-1-aminohexylphosphonic acid
• Synonyms: (1S)-(+)-(1-Aminohexyl)phosphonic acid; (1S)-(+)-(1-氨基己基)膦酸

Database IDs

• CAS Number: 342385-57-3
• MDL Number: MFCD00799469
• PubChem SID: 162232572
• PubChem CID: 7021158

CALCULATED PROPERTIES

• Acid pKa: -0.2423143
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8863798
• LogD (pH = 7.4): -1.4573957
• Log P: -0.87110436
• Molar Refractivity: 43.5162 cm^3
• Polarizability: 17.555351 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270-276 °C(lit.)
• Optical Rotation: [α]20/D +25°, c = 5 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: CH3(CH2)4CH(NH2)P(O)(OH)2