(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethan-1-amine hydrochloride

• ChemBase ID: 71263
• Molecular Formular: C18H27BClNO2
• Molecular Mass: 335.67648
• Monoisotopic Mass: 335.18233719
• SMILES: [C@@]12(OB(O[C@@H]2C[C@H]2C([C@@H]1C2)(C)C)[C@H](Cc1ccccc1)N)C.Cl
• Canonical SMILES: N[C@H](B1O[C@H]2[C@](O1)(C)[C@H]1C[C@@H](C2)C1(C)C)Cc1ccccc1.Cl
• InChI: InChI=1S/C18H26BNO2.ClH/c1-17(2)13-10-14(17)18(3)15(11-13)21-19(22-18)16(20)9-12-7-5-4-6-8-12;/h4-8,13-16H,9-11,20H2,1-3H3;1H/t13-,14-,15+,16-,18-;/m0./s1
• InChIKey: CXRPMGWYFYLFMY-SKAYQWHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0^2,^6]decan-4-yl]ethan-1-amine hydrochloride
• IUPAC Traditional name: (1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0^2,^6]decan-4-yl]ethanamine hydrochloride
• Synonyms: (R)-Borophenylalanine-(1S,2S,3R,5S)-(+)-2,3-pinanediol ester hydrochloride

Database IDs

• CAS Number: 186906-12-7
• MDL Number: MFCD16038240
• PubChem SID: 162036853
• PubChem CID: 56972102

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6477747
• LogD (pH = 7.4): 3.2723043
• Log P: 4.7539
• Molar Refractivity: 82.3322 cm^3
• Polarizability: 35.07663 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT