(1S,2S)-2-amino-1-[4-(methylsulfanyl)phenyl]propane-1,3-diol

• ChemBase ID: 148345
• Molecular Formular: C10H15NO2S
• Molecular Mass: 213.2966
• Monoisotopic Mass: 213.08234973
• SMILES: CSc1ccc(cc1)[C@@H]([C@H](CO)N)O
• Canonical SMILES: OC[C@@H]([C@H](c1ccc(cc1)SC)O)N
• InChI: InChI=1S/C10H15NO2S/c1-14-8-4-2-7(3-5-8)10(13)9(11)6-12/h2-5,9-10,12-13H,6,11H2,1H3/t9-,10-/m0/s1
• InChIKey: IULJJGJXIGQINK-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-amino-1-[4-(methylsulfanyl)phenyl]propane-1,3-diol
• IUPAC Traditional name: (1S,2S)-2-amino-1-[4-(methylsulfanyl)phenyl]propane-1,3-diol
• Synonyms: (1S,2S)-(+)-2-Amino-1-[4-(methylthio)phenyl]-1,3-propanediol; (1S,2S)-(+)-Thiomicamine; 1-(4-甲硫基苯基)-2-氨基-1,3-丙二醇; (1S,2S)-(+)-2-氨基-1-[4-(甲硫基)苯基-1,3-丙二醇

Database IDs

• CAS Number: 16854-32-3
• EC Number: 240-878-4
• MDL Number: MFCD00134212
• PubChem SID: 24862274; 162242521
• PubChem CID: 688165

CALCULATED PROPERTIES

• Acid pKa: 13.768592
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.3865128
• LogD (pH = 7.4): -0.9608702
• Log P: 0.4665615
• Molar Refractivity: 59.2153 cm^3
• Polarizability: 23.49375 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-154 °C(lit.)
• Optical Rotation: [α]25/D +25°, c = 1 in ethanol

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: 99%
• Linear Formula: 4-(CH3S)C6H4CH(OH)CH(NH2)CH2OH

DETAILS

Sigma Aldrich - 361887

Packaging
25 g in glass bottle