3-Amino-1-benzyl-4-methylpiperidine - CAS 1039738-27-6
Catalog: |
BB001279 |
Product Name: |
3-Amino-1-benzyl-4-methylpiperidine |
CAS: |
1039738-27-6 |
Synonyms: |
4-methyl-1-(phenylmethyl)-3-piperidinamine; 1-benzyl-4-methylpiperidin-3-amine |
IUPAC Name: | 1-benzyl-4-methylpiperidin-3-amine |
Description: | 3-Amino-1-benzyl-4-methylpiperidine (CAS# 1039738-27-6) 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. |
Molecular Weight: | 204.31 |
Molecular Formula: | C13H20N2 |
Canonical SMILES: | CC1CCN(CC1N)CC2=CC=CC=C2 |
InChI: | InChI=1S/C13H20N2/c1-11-7-8-15(10-13(11)14)9-12-5-3-2-4-6-12/h2-6,11,13H,7-10,14H2,1H3 |
InChI Key: | UMKXOVBYIBQJBM-UHFFFAOYSA-N |
Storage: | Sealed in dry, 2-8 °C |
LogP: | 2.49390 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P260, P261, P264, P270, P271, P280, P301+P312, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P330, P363, P403+P233, P405, and P501 |
Signal Word: | Danger |
Publication Number | Title | Priority Date |
CN-110357809-A | A kind of simple and convenient process for preparing of 4- methyl piperidine -3- ketone and its derivative | 20180410 |
CN-110357809-B | Simple preparation method of 4-methylpiperidine-3-one and derivatives thereof | 20180410 |
WO-2019090158-A9 | Substituted pyrrolopyrimidine jak inhibitors and methods of making and using the same | 20171103 |
CN-107056681-A | A kind of support method replaces the preparation method of cloth intermediate | 20170330 |
CN-107056681-B | A kind of support method replaces the preparation method of cloth intermediate | 20170330 |
Complexity: | 187 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 204.162648646 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 204.162648646 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 29.3 Å2 |
Undefined Atom Stereocenter Count: | 2 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.8 |
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