prop-2-en-1-yl (3S)-3-amino-4-phenylbutanoate hydrochloride

• ChemBase ID: 134436
• Molecular Formular: C13H18ClNO2
• Molecular Mass: 255.74052
• Monoisotopic Mass: 255.1026065
• SMILES: C=CCOC(=O)C[C@H](Cc1ccccc1)N.Cl
• Canonical SMILES: C=CCOC(=O)C[C@H](Cc1ccccc1)N.Cl
• InChI: InChI=1S/C13H17NO2.ClH/c1-2-8-16-13(15)10-12(14)9-11-6-4-3-5-7-11;/h2-7,12H,1,8-10,14H2;1H/t12-;/m0./s1
• InChIKey: CPSVWAAMLLCQLO-YDALLXLXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl (3S)-3-amino-4-phenylbutanoate hydrochloride
• IUPAC Traditional name: prop-2-en-1-yl (3S)-3-amino-4-phenylbutanoate hydrochloride
• Synonyms: Allyl (S)-3-amino-4-phenylbutyrate hydrochloride; L-β-Homophenylalanine allyl ester hydrochloride; (S)-3-氨基-4-苯基丁酸烯丙酯 盐酸盐; L-β-高苯丙氨酸烯丙酯 盐酸盐

Database IDs

• CAS Number: 352523-25-2
• MDL Number: MFCD01863076
• PubChem SID: 24878099; 162228712
• PubChem CID: 16216987

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8912731
• LogD (pH = 7.4): 0.3427191
• Log P: 2.0395825
• Molar Refractivity: 63.6724 cm^3
• Polarizability: 25.274004 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-59 °C
• Optical Rotation: [α]20/D +14.5±1°, c = 2% in methylene chloride

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: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C13H17NO2 · HCl