St Pharma

CAS 198904-87-9

Chemistry, 1 End Use API, 26 Related Intermediates

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Also known as: 198904-87-9, (2s,3s)-3-amino-1-[amino-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-ol, Schembl2177873, Zinc22056148, Akos025149467, Ac-28967

Molecular Formula

C₂₂H₂₆N₄O

Molecular Weight

362.5 g/mol

InChI Key

BBMPHERXUYPXDO-UNMCSNQZSA-N

1 2D Structure

CAS 198904-87-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3S)-3-amino-1-[amino-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-ol

2.1.2 InChI

InChI=1S/C22H26N4O/c23-20(14-17-6-2-1-3-7-17)22(27)16-26(24)15-18-9-11-19(12-10-18)21-8-4-5-13-25-21/h1-13,20,22,27H,14-16,23-24H2/t20-,22-/m0/s1

2.1.3 InChI Key

BBMPHERXUYPXDO-UNMCSNQZSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)CC(C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)N)O)N

2.1.5 Isomeric SMILES

C1=CC=C(C=C1)C[C@@H]([C@H](CN(CC2=CC=C(C=C2)C3=CC=CC=N3)N)O)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 198904-87-9

2. (2s,3s)-3-amino-1-[amino-[(4-pyridin-2-ylphenyl)methyl]amino]-4-phenylbutan-2-ol

3. Schembl2177873

4. Zinc22056148

5. Akos025149467

6. Ac-28967

7. (2s,3s)-1-[1-[4-(2-pyridyl)benzyl]hydrazino]-3-amino-4-phenylbutane-2-ol

8. (2s,3s)-3-amino-4-phenyl-1-(1-(4-(pyridin-2-yl)benzyl)hydrazinyl)butan-2-ol

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₆N₄O
Molecular Weight	362.5 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Exact Mass	362.21066147 g/mol
Monoisotopic Mass	362.21066147 g/mol
Topological Polar Surface Area	88.4 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	407
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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CAS Number

98760-08-8

End Use API

Founded in 1983, ST Pharm (formerly known as Samchully Pharmaceutical) has been offering excellent custom...

Founded in 1983, ST Pharm (formerly known as Samchully Pharmaceutical) has been offering excellent custom manufacturing services of APIs and their intermediates to meet clients’ high expectation for their use in pharmaceutical development and be compliant to cGMP requirements. Our reliability in service, which is well-proven through decades of business relationship with many big pharmas and biotech clients, is the essence of our strength along with our expertise in process development and scale-up optimization.

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