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CAS 161406-19-5

CAS 161406-19-5

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Chemistry

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CAS 161406-19-5

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

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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4- Aminobenzoic acid

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End Use API

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Driven by passion, our pharmaceutical products, expertise and technologies accelerate our customers’ small molecule therapeutics into markets across the world. With over 35 years of API development and manufacturing expertise, a growing team of more than 1,200 experts and a strong presence in the USA and Europe, we are tried and trusted across branded and generic API markets. We put all of our energy and experience into being your partner of choice. We create value for customers through manufacturing excellence, reliable quality and innovative science. Our people are the experts that our customers enjoy working with.

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