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178455-04-4 | 4,6-Methano-1,3,2-benzodioxaborole-2-methanamine, hexahydro-3a,5,5-trimethyl-α-[(1R)-1-methylethyl]-, hydrochloride (1:1), (3aS,4S,6S,7aR)-
CAS No: 178455-04-4 Catalog No: AG002625 MDL No:MFCD16038264
Product Description
Catalog Number:
AG002625
Chemical Name:
4,6-Methano-1,3,2-benzodioxaborole-2-methanamine, hexahydro-3a,5,5-trimethyl-α-[(1R)-1-methylethyl]-, hydrochloride (1:1), (3aS,4S,6S,7aR)-
CAS Number:
178455-04-4
Molecular Formula:
C14H27BClNO2
Molecular Weight:
287.6337
MDL Number:
MFCD16038264
IUPAC Name:
(1R)-2-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride
InChI:
InChI=1S/C14H26BNO2.ClH/c1-8(2)12(16)15-17-11-7-9-6-10(13(9,3)4)14(11,5)18-15;/h8-12H,6-7,16H2,1-5H3;1H/t9-,10-,11+,12-,14-;/m0./s1
InChI Key:
KVVHHYLDRUDGST-AKDYBRCWSA-N
SMILES:
CC([C@@H](B1O[C@H]2[C@](O1)(C)[C@H]1C[C@@H](C2)C1(C)C)N)C.Cl
Properties
Complexity:
360
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
287.182g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
287.635g/mol
Monoisotopic Mass:
287.182g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
44.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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