AG005P11

72795-01-8 | ICI 118551 (hydrochloride)

AG005P11

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CAS Number	72795-01-8
Catalog Number	AG005P11(AGN-PC-0U1CEP)
Chemical Name	ICI 118551 (hydrochloride)
IUPAC Name	(2R,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol;hydrochloride
InChI	InChI=1S/C17H27NO2.ClH/c1-11(2)18-13(4)16(19)10-20-17-9-8-12(3)14-6-5-7-15(14)17;/h8-9,11,13,16,18-19H,5-7,10H2,1-4H3;1H/t13-,16-;/m0./s1
InChI Key	KBXMBGWSOLBOQM-LINSIKMZSA-N
MDL Number	MFCD00153812
Molecular Formula	C17H28ClNO2
Molecular Weight	313.8627
SMILES	CC1=C(CCC2)C2=C(OC[C@H](O)[C@@H](C)NC(C)C)C=C1.Cl
Synonyms	ICI 118551 Hydrochloride, ICI 118,551 hydrochloride, 72795-01-8, threo-ICI 118551 Hydrochloride, 72795-04-1, ICI 111581, (2R,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol;hydrochloride, 72795-19-8, MLS002153415, CHEMBL1571692, CTK8G0260, AKOS030242891, SMR001230791, FT-0670268, FT-0670269, ICI 118,551 hydrochloride, >=98% (HPLC), powder, (2R,3R)-rel-1-[(2,3-Dihydro-7-methyl-1H-inden-4-yl)oxy]-3-[(1-methylethyl)amino]-2-butanol Hydrochloride, (2R,3S)-rel-1-[(2,3-Dihydro-7-methyl-1H-inden-4-yl)oxy]-3-[(1-methylethyl)amino]-2-butanol Hydrochloride, (R*,R*)-1-[(2,3-Dihydro-7-methyl-1H-inden-4-yl)oxy]-3-[(1-methylethyl)amino]-2-butanol Hydrochloride, (R*,S*)-()-1-[(2,3-Dihydro-7-methyl-1H-inden-4-yl)oxy]-3-[(1-methylethyl)amino]-2-butanol Hydrochloride, ICI-118551 hydrochloride, UNII-9GT820DINA, UNII-46OL1UC10R, Ici 118551, Ici 111,581, C17-H27-N-O2, B1004, erythro-DL-1-(7-Methylindan-4-yloxy)-3-isopropylaminobutan-2-ol, ( inverted exclamation markA)-1-[2,3-(Dihydro-7-methyl-1H-inden-4-yl)oxy]-3-[(1-methylethyl)amino]-2-butanol hydrochloride, 2-Butanol, 1-((2,3-dihydro-7-methyl-1H-inden-4-yl)oxy)-3-((1-methylethyl)amino)-, (R*,S*)-(+-)-, 2-Butanol, 1-((2,3-dihydro-7-methyl-1H-inden-4-yl)oxy)-3-((1-methylethyl)amino)-, hydrochloride (1:1), (2R,3R)-rel-,

Complexity	295
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Exact Mass	313.181g/mol
Formal Charge	0
Heavy Atom Count	21
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	313.866g/mol
Monoisotopic Mass	313.181g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	41.5A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number