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CAS 161406-19-5

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CHEMISTRY

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Also known as: 161406-19-5, 4-amino(1,2,3,4,5,6-13c6)cyclohexa-1,3,5-triene-1-carboxylic acid, Hy-b1008s1, Cs-0312440, 4-aminobenzoic acid-(phenyl-13c6), >=99% 13c, >=99% (cp)

Molecular Formula

C₇H₇NO₂

Molecular Weight

143.092 g/mol

InChI Key

ALYNCZNDIQEVRV-IDEBNGHGSA-N

CAS 161406-19-5

1 2D Structure

CAS 161406-19-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid

2.1.2 InChI

InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)/i1+1,2+1,3+1,4+1,5+1,6+1

2.1.3 InChI Key

ALYNCZNDIQEVRV-IDEBNGHGSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1C(=O)O)N

2.1.5 Isomeric SMILES

[13CH]1=[13CH][13C](=[13CH][13CH]=[13C]1C(=O)O)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 161406-19-5

2. 4-amino(1,2,3,4,5,6-13c6)cyclohexa-1,3,5-triene-1-carboxylic Acid

3. Hy-b1008s1

4. Cs-0312440

5. 4-aminobenzoic Acid-(phenyl-13c6), >=99% 13c, >=99% (cp)

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₇H₇NO₂
Molecular Weight	143.092 g/mol
XLogP3	0.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	143.06780748 g/mol
Monoisotopic Mass	143.06780748 g/mol
Topological Polar Surface Area	63.3 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	128
Isotope Atom Count	6
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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