1-Benzyl-4-methylpiperidin-3-amine

HCID 54593752

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Basic information

CAS: 1039738-27-6
Standard SMILES: CC1CCN(Cc2ccccc2)CC1N
InChIKey: UMKXOVBYIBQJBM-UHFFFAOYSA-N
Molecular formula: C13H20N2
Average molar mass: 204.31 g/mol
Monoisotopic mass: 204.16264865

Names & identifiers

Preferred name: 1-Benzyl-4-methylpiperidin-3-amine
IUPAC: 1-benzyl-4-methylpiperidin-3-amine
English name: 1-Benzyl-4-Methylpiperidin-3-aMine
Molecular formula: C13H20N2
Molecular weight: 204.31

Names & synonyms

1-Benzyl-4-methylpiperidin-3-amine1039738-27-6DTXSID00712393RefChem:228082DTXCID00663139855-183-71-Benzyl-4-methyl-3-piperidinamine1251908-67-4SCHEMBL566826UMKXOVBYIBQJBM-UHFFFAOYSA-NMFCD193819091-benzyl-4-methyl-piperidin-3-amine

Show more names

Tofacitinib Impurity 225Tofacitinib Impurity 61 HCl4-methyl-1-(phenylmethyl)-3-Piperidinamine3-Piperidinamine, 4-methyl-1-(phenylmethyl)-

AKOS013328599DA-29746SY235526CS-0120172EN300-78888(3R,4R)-3-Amino-1-benzyl-4-methylpiperidine(3R,4S)-1-benzyl-4-methyl-piperidin-3-amine(3S,4R)-1-benzyl-4-methyl-piperidin-3-amine

Database identifiers

CAS: 1039738-27-6
PubChem CID: 54593752
DTXSID: DTXSID00712393
EC Number: 855-183-7

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 29.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 187

Physicochemical properties

storage temp.: 2 · 2-8°C
Symbol(GHS): 7 · GHS07,GHS05
Signal word: Danger
Hazard statements: 314 · H314-H302-H335
Precautionary statements: 260 · P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501-P264-P270-P301+P312-P330-P501

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Corr. 1B (100%)；STOT SE 3 (100%)

Safety data

Signal word: Danger
Symbol(GHS): GHS07,GHS05
Hazard statements: H314-H302-H335
Precautionary statements: P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501-P264-P270-P301+P312-P330-P501

Chemistry & industry

Applications · 1 item

Uses1-Benzyl-4-methyl-3-piperidinamine is an intermediate of Tofacitinib (T528000); an enantiopure stereoisomer of the drug, Janus kinase 3(Jak3) inhibitor (CP-690,550) that has been found to inhibit selected members of the STE7 and STE20 subfamily of kinases.