(1S,2S,6R,8S)-4-(4-bromobutyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0?,?]decane

• ChemBase ID: 71265
• Molecular Formular: C14H24BBrO2
• Molecular Mass: 315.05416
• Monoisotopic Mass: 314.10527241
• SMILES: [C@@]12([C@@H]3C([C@@H](C3)C[C@H]1OB(O2)CCCCBr)(C)C)C
• Canonical SMILES: BrCCCCB1O[C@H]2[C@](O1)(C)[C@H]1C[C@@H](C2)C1(C)C
• InChI: InChI=1S/C14H24BBrO2/c1-13(2)10-8-11(13)14(3)12(9-10)17-15(18-14)6-4-5-7-16/h10-12H,4-9H2,1-3H3/t10?,11?,12-,14+/m1/s1
• InChIKey: DQGAIMVYOVPBSD-YZVRNYIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,6R,8S)-4-(4-bromobutyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0?,?]decane; (1S,2S,6R,8S)-4-(4-bromobutyl)-1,8-dihydrogenio-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0^2,^6]decane; (1S,2S,6R,8S)-4-(4-bromobutyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0^2,^6]decane
• IUPAC Traditional name: (1S,2S,6R,8S)-4-(4-bromobutyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0?,?]decane; (1S,2S,6R,8S)-4-(4-bromobutyl)-1,8-dihydrogenio-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0^2,^6]decane; (1S,2S,6R,8S)-4-(4-bromobutyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0^2,^6]decane
• Synonyms: 4-Bromobutaneboronic acid (1S,2S,3R,5S)-(+)-2,3-pinanediol ester; (1S,2S,3R,5S)-(+)-2,3-Pinanediol 4-bromobutylboronate; 4-Bromobutylboronic acid (1S,2S,3R,5S)-(+)-2,3-pinanediol ester; 4-溴丁基硼酸 (1S,2S,3R,5S)-(+)-2,3-频哪酯

Database IDs

• CAS Number: 165881-36-7
• MDL Number: MFCD09037500
• PubChem SID: 162036855
• PubChem CID: 44784918

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4461
• LogD (pH = 7.4): 4.4461
• Log P: 4.4461
• Molar Refractivity: 72.0326 cm^3
• Polarizability: 30.34 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4960
• Optical Rotation: +18 (c=1 in chloroform)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: 否

Product Information

• Purity: 95%