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

• ChemBase ID: 71244
• Molecular Formular: C14H26BBrClNO2
• Molecular Mass: 366.52974
• Monoisotopic Mass: 365.09284916
• SMILES: [C@@]12(OB(O[C@@H]2C[C@H]2C([C@@H]1C2)(C)C)[C@@H](N)CCCBr)C.Cl
• Canonical SMILES: BrCCC[C@@H](B1O[C@H]2[C@](O1)(C)[C@H]1C[C@@H](C2)C1(C)C)N.Cl
• InChI: InChI=1S/C14H25BBrNO2.ClH/c1-13(2)9-7-10(13)14(3)11(8-9)18-15(19-14)12(17)5-4-6-16;/h9-12H,4-8,17H2,1-3H3;1H/t9?,10?,11-,12+,14+;/m1./s1
• InChIKey: CDYXWBZBKWTDFI-PCHASZHXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-4-bromo-1-[(1S,2S,6R,8S)-1,8-dihydrogenio-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0^2,^6]decan-4-yl]butan-1-amine hydrochloride; (1R)-4-bromo-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0?,?]decan-4-yl]butan-1-amine hydrochloride
• IUPAC Traditional name: (1R)-4-bromo-1-[(1S,2S,6R,8S)-1,8-dihydrogenio-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0^2,^6]decan-4-yl]butan-1-amine hydrochloride; (1R)-4-bromo-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0?,?]decan-4-yl]butan-1-amine hydrochloride
• Synonyms: (1R)-1-Amino-4-bromobutan-1-ylboronic acid (1S,2S,3R,5S)-(+)-2,3-pinanediol ester hydrochloride

Database IDs

• CAS Number: 131100-00-0
• MDL Number: MFCD12922969
• PubChem SID: 162036834
• PubChem CID: 56972885

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7095408
• LogD (pH = 7.4): 2.1028678
• Log P: 3.9959
• Molar Refractivity: 74.8014 cm^3
• Polarizability: 31.869114 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT