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BMS-1001 hydrochloride

CAT: 0926-NJD65004-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-NJD65004-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2113650-04-5
Smiles
CC1=CC (=C (C=C1OCC2=C (C (=CC=C2) C3=CC4=C (C=C3) OCCO4) C) OCC5=CC (=CC=C5) C#N) CNC (CO) C (=O) O.Cl
Molecular Formula
C35H35ClN2O7
Molecular Weight
631.1 g/mol
Controlled
No

Chemical Information

BMS-1001 hydrochloride
CAS Number2113650-04-5
PubChem CID145925650
IUPAC Name(2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]-3-hydroxypropanoic acid;hydrochloride
Molecular FormulaC35H35ClN2O7
Molecular Weight631.1
Topological Polar Surface Area130
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count12
Heavy Atom Count45
Formal Charge0
Complexity957
SMILES
CC1=CC(=C(C=C1OCC2=C(C(=CC=C2)C3=CC4=C(C=C3)OCCO4)C)OCC5=CC(=CC=C5)C#N)CN[C@H](CO)C(=O)O.Cl
InChI
InChI=1S/C35H34N2O7.ClH/c1-22-13-28(18-37-30(19-38)35(39)40)33(43-20-25-6-3-5-24(14-25)17-36)16-32(22)44-21-27-7-4-8-29(23(27)2)26-9-10-31-34(15-26)42-12-11-41-31;/h3-10,13-16,30,37-38H,11-12,18-21H2,1-2H3,(H,39,40);1H/t30-;/m1./s1
InChIKey
VKDUZONDVBDCAX-VNUFCWELSA-N
Chemical Structure
2D Structure
2D structure of BMS-1001 hydrochloride
CAS: 2113650-04-5
CID: 145925650
Formula: C35H35ClN2O7
MW: 631.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight631.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count12
Exact Mass630.2132792
Monoisotopic Mass630.2132792
Topological Polar Surface Area130 Ų
Heavy Atom Count45
Formal Charge0
Complexity957
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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