(2S,4R)-4-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylic acid hydrochloride

• ChemBase ID: 297972
• Molecular Formular: C16H18ClNO2
• Molecular Mass: 291.77262
• Monoisotopic Mass: 291.1026065
• SMILES: c1ccc2c(c1)cccc2C[C@@H]1C[C@H](NC1)C(=O)O.Cl
• Canonical SMILES: OC(=O)[C@H]1NC[C@@H](C1)Cc1cccc2c1cccc2.Cl
• InChI: InChI=1S/C16H17NO2.ClH/c18-16(19)15-9-11(10-17-15)8-13-6-3-5-12-4-1-2-7-14(12)13;/h1-7,11,15,17H,8-10H2,(H,18,19);1H/t11-,15+;/m1./s1
• InChIKey: YOXIJMDLCCIUPS-BTAXJDQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: (2S,4R)-4-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylic acid hydrochloride
• Synonyms: trans-4-(1-Naphthylmethyl)-L-proline hydrochloride; 反式-4-(1-萘基甲基)-L-脯氨酸盐酸盐

Database IDs

• MDL Number: MFCD16658822
• PubChem SID: 180683503
• PubChem CID: 2762009

CALCULATED PROPERTIES

• Acid pKa: 2.1457064
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3640476
• LogD (pH = 7.4): 0.36417115
• Log P: 0.36418876
• Molar Refractivity: 73.6821 cm^3
• Polarizability: 30.140108 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%