(2S)-2-amino-3-phenylpropan-1-ol formaldehyde hydrochloride

• ChemBase ID: 298099
• Molecular Formular: C10H16ClNO2
• Molecular Mass: 217.69254
• Monoisotopic Mass: 217.08695644
• SMILES: C=O.c1ccc(cc1)C[C@@H](CO)N.Cl
• Canonical SMILES: OC[C@H](Cc1ccccc1)N.O=C.Cl
• InChI: InChI=1S/C9H13NO.CH2O.ClH/c10-9(7-11)6-8-4-2-1-3-5-8;1-2;/h1-5,9,11H,6-7,10H2;1H2;1H/t9-;;/m0../s1
• InChIKey: OGKOZBBWSYEOOA-WWPIYYJJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-phenylpropan-1-ol formaldehyde hydrochloride
• IUPAC Traditional name: L-phenylalaninol formaldehyde hydrochloride
• Synonyms: (R)-2-Amino-3-benzyloxy-1-propanol hydrochloride; (R)-2-氨基-3-苄氧基-1-丙醇盐酸盐

Database IDs

• CAS Number: 58577-95-0
• MDL Number: MFCD04112476
• PubChem SID: 180683630
• PubChem CID: 71773109

CALCULATED PROPERTIES

• Acid pKa: 15.116403
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.221748
• LogD (pH = 7.4): -1.2180183
• Log P: 0.7573405
• Molar Refractivity: 45.2489 cm^3
• Polarizability: 17.932344 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%