methyl (2R)-2-amino-2-(4-hydroxyphenyl)acetate hydrochloride

• ChemBase ID: 69543
• Molecular Formular: C9H12ClNO3
• Molecular Mass: 217.64948
• Monoisotopic Mass: 217.05057093
• SMILES: C(=O)([C@@H](c1ccc(cc1)O)N)OC.Cl
• Canonical SMILES: COC(=O)[C@@H](c1ccc(cc1)O)N.Cl
• InChI: InChI=1S/C9H11NO3.ClH/c1-13-9(12)8(10)6-2-4-7(11)5-3-6;/h2-5,8,11H,10H2,1H3;1H/t8-;/m1./s1
• InChIKey: UYCKVJUNDXPDJH-DDWIOCJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-amino-2-(4-hydroxyphenyl)acetate hydrochloride
• IUPAC Traditional name: methyl (2R)-2-amino-2-(4-hydroxyphenyl)acetate hydrochloride
• Synonyms: (R)-Methyl 2-amino-2-(4-hydroxyphenyl)acetate hydrochloride; D-p-Hydroxyphenylglycine methyl ester hydrochloride; (R)-Amino-(4-hydroxyphenyl)acetic acid methyl ester hydrochloride; D-4-Hydroxyphenylglycine methyl ester hydrochloride; D-对羟基苯甘氨酸甲酯盐酸盐; (R)-氨基-(4-羟基苯)乙酸甲酯 盐酸盐

Database IDs

• CAS Number: 57591-61-4
• MDL Number: MFCD01862152
• PubChem SID: 162035269; 24878060
• PubChem CID: 13215089

CALCULATED PROPERTIES

• Acid pKa: 9.477415
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5829159
• LogD (pH = 7.4): 0.54982513
• Log P: 0.63128257
• Molar Refractivity: 47.1113 cm^3
• Polarizability: 18.755611 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187-190 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C9H11NO3 · HCl

DETAILS

Sigma Aldrich - 534927

Packaging
5 g in glass bottle