CAS 210558-66-0

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Also known as: 210558-66-0, 72qsq2q85m, 528ke5n016, (1r,2s)-1-phenyl-2-pyrrolidin-1-ylpropan-1-ol;hydrochloride, 1-phenyl-2-(pyrrolidin-1-yl)propan-1-ol hydrochloride, threo-, (1r,2s)-(+)-1-phenyl-2-(1-pyrrolidinyl)propan-1-ol hydrochloride

Molecular Formula

C₁₃H₂₀ClNO

Molecular Weight

241.76 g/mol

InChI Key

PMKBLGNPWCWAAH-JZKFLRDJSA-N

FDA UNII

72QSQ2Q85M

1 2D Structure

CAS 210558-66-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,2S)-1-phenyl-2-pyrrolidin-1-ylpropan-1-ol;hydrochloride

2.1.2 InChI

InChI=1S/C13H19NO.ClH/c1-11(14-9-5-6-10-14)13(15)12-7-3-2-4-8-12;/h2-4,7-8,11,13,15H,5-6,9-10H2,1H3;1H/t11-,13-;/m0./s1

2.1.3 InChI Key

PMKBLGNPWCWAAH-JZKFLRDJSA-N

2.1.4 Canonical SMILES

CC(C(C1=CC=CC=C1)O)N2CCCC2.Cl

2.1.5 Isomeric SMILES

C[C@@H]([C@@H](C1=CC=CC=C1)O)N2CCCC2.Cl

2.2 Other Identifiers

2.2.1 UNII

72QSQ2Q85M

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 210558-66-0

2. 72qsq2q85m

3. 528ke5n016

4. (1r,2s)-1-phenyl-2-pyrrolidin-1-ylpropan-1-ol;hydrochloride

5. 1-phenyl-2-(pyrrolidin-1-yl)propan-1-ol Hydrochloride, Threo-

6. (1r,2s)-(+)-1-phenyl-2-(1-pyrrolidinyl)propan-1-ol Hydrochloride

7. 1-phenyl-2-(pyrrolidin-1-yl)propan-1-ol Hydrochloride, (1r,2s)-

8. Unii-72qsq2q85m

9. Schembl8002216

10. Unii-528ke5n016

11. Threo-dihydro-alpha-pyrrolidinopropiophenone Hydrochloride

12. (+)-threo-dihydro-alpha-pyrrolidinopropiophenone Hydrochloride

13. (1r,2s)-1-phenyl-2-(pyrrolidin-1-yl)propan-1-ol Hydrochloride

14. Threo-dihydro-.alpha.-pyrrolidinopropiophenone Hydrochloride

15. (+)-threo-dihydro-.alpha.-pyrrolidinopropiophenone Hydrochloride

16. 1-pyrrolidineethanol, Beta-methyl-alpha-phenyl-, Hydrochloride (1:1), (alphar,betas)-

17. 1-pyrrolidineethanol, Beta-methyl-alpha-phenyl-, Hydrochloride (1:1), (alphar,betas)-rel-

18. 1-pyrrolidineethanol, Beta-methyl-alpha-phenyl-, Hydrochloride, (alphar,betas)-

19. 1-pyrrolidineethanol, .beta.-methyl-.alpha.-phenyl-, Hydrochloride (1:1), (.alpha.r,.beta.s)-

20. 1-pyrrolidineethanol, .beta.-methyl-.alpha.-phenyl-, Hydrochloride (1:1), (.alpha.r,.beta.s)-rel-

21. 1-pyrrolidineethanol, .beta.-methyl-.alpha.-phenyl-, Hydrochloride, (.alpha.r,.beta.s)-

2.4 Create Date

2012-12-01

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₂₀ClNO
Molecular Weight	241.76 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	241.1233420 g/mol
Monoisotopic Mass	241.1233420 g/mol
Topological Polar Surface Area	23.5 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	183
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	2

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