methyl (2S)-2-amino-3-[4-hydroxy(1,2,3,4,5,6-13C6)phenyl]propanoate hydrochloride

• ChemBase ID: 136202
• Molecular Formular: C10H14ClNO3
• Molecular Mass: 237.63198903
• Monoisotopic Mass: 237.08635002
• SMILES: COC(=O)[C@H](C[13c]1[13cH][13cH][13c]([13cH][13cH]1)O)N.Cl
• Canonical SMILES: COC(=O)[C@H](C[13c]1[13cH][13cH][13c]([13cH][13cH]1)O)N.Cl
• InChI: InChI=1S/C10H13NO3.ClH/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7;/h2-5,9,12H,6,11H2,1H3;1H/t9-;/m0./s1/i2+1,3+1,4+1,5+1,7+1,8+1
• InChIKey: VXYFARNRGZWHTJ-JDPPHJKMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-amino-3-[4-hydroxy(1,2,3,4,5,6-^1^3C₆)phenyl]propanoate hydrochloride
• IUPAC Traditional name: methyl (2S)-2-amino-3-[4-hydroxy(1,2,3,4,5,6-^1^3C₆)phenyl]propanoate hydrochloride
• Synonyms: L-Tyrosine methyl ester (ring-13C6) hydrochloride; L-酪氨酸甲酯（环-13C6） 盐酸盐

Database IDs

• CAS Number: 857665-74-8
• MDL Number: MFCD15144859
• PubChem SID: 162230473
• PubChem CID: 71309666

CALCULATED PROPERTIES

• Acid pKa: 9.505287
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.57257354
• LogD (pH = 7.4): 0.77382225
• Log P: 0.9199438
• Molar Refractivity: 51.8663 cm^3
• Polarizability: 20.595379 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 °C (dec)
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 237.57 by atom % calculation
• Linear Formula: HO13C6H4CH2CH(NH2)COOCH3 ·HCl

DETAILS

Sigma Aldrich - 716677

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.