CAS 1414976-14-9

1 2D Structure

CAS 1414976-14-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (2R)-2-amino-3-(7-methyl-1H-indazol-5-yl)propanoate;dihydrochloride

2.1.2 InChI

InChI=1S/C12H15N3O2.2ClH/c1-7-3-8(5-10(13)12(16)17-2)4-9-6-14-15-11(7)9;;/h3-4,6,10H,5,13H2,1-2H3,(H,14,15);2*1H/t10-;;/m1../s1

2.1.3 InChI Key

YOQMELLFPVXRPG-YQFADDPSSA-N

2.1.4 Canonical SMILES

CC1=CC(=CC2=C1NN=C2)CC(C(=O)OC)N.Cl.Cl

2.1.5 Isomeric SMILES

CC1=CC(=CC2=C1NN=C2)C[C@H](C(=O)OC)N.Cl.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1414976-14-9

2. Methyl (2r)-2-amino-3-(7-methyl-1h-indazol-5-yl)propanoate Dihydrochloride

3. Schembl18788018

4. Cs-0337348

5. (r)-methyl 2-amino-3-(7-methyl-1h-indazol-5-yl)propanoate 2hcl

6. (r)-methyl2-amino-3-(7-methyl-1h-indazol-5-yl)propanoatedihydrochloride

7. Methyl (r)-2-amino-3-(7-methyl-1h-indazol-5-yl)propanoate Dihydrochloride

2.3 Create Date

2013-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₇Cl₂N₃O₂
Molecular Weight	306.19 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	81
Heavy Atom Count	19
Formal Charge	0
Complexity	285
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

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