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

• ChemBase ID: 131592
• Molecular Formular: C2H8NO3P
• Molecular Mass: 125.063581
• Monoisotopic Mass: 125.02417975
• SMILES: C[C@@H](N)P(=O)(O)O
• Canonical SMILES: C[C@H](P(=O)(O)O)N
• InChI: InChI=1S/C2H8NO3P/c1-2(3)7(4,5)6/h2H,3H2,1H3,(H2,4,5,6)/t2-/m0/s1
• InChIKey: UIQSKEDQPSEGAU-REOHCLBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S)-1-aminoethyl]phosphonic acid
• IUPAC Traditional name: (1S)-1-aminoethylphosphonic acid
• Synonyms: D-Ala(P); (S)-(+)-1-Aminoethylphosphonic acid; D-(+)-1-Aminoethylphosphonic acid; D-(+)-1-氨基乙基膦酸; (S)-(+)-1-氨基乙基膦酸

Database IDs

• CAS Number: 66068-76-6
• MDL Number: MFCD00066503
• Beilstein Number: 4291033
• PubChem SID: 24845950; 162225870; 24862769; 24891205
• PubChem CID: 181769

CALCULATED PROPERTIES

• Acid pKa: -0.2423956
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.7409933
• LogD (pH = 7.4): -3.3132977
• Log P: -2.7256532
• Molar Refractivity: 25.2444 cm^3
• Polarizability: 10.322946 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 290 °C (dec.)(lit.)
• Optical Rotation: [α]20/D +4.8±0.5°, c = 5% in H2O; [α]20/D +4.8°, c = 5 in H2O

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: ≥98.0% (NT); 99%
• Grade: purum
• Description: *-L-isomers
• Linear Formula: CH3CH(NH2)P(O)(OH)2
• Classification: Rare Derivatives of Natural Compounds

DETAILS

Sigma Aldrich - 367559

Packaging
1 g in glass bottle