methyl (1r,4r)-4-(aminomethyl)cyclohexane-1-carboxylate

• ChemBase ID: 288996
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: O=C([C@H]1CC[C@H](CN)CC1)OC
• Canonical SMILES: NC[C@@H]1CC[C@H](CC1)C(=O)OC
• InChI: InChI=1S/C9H17NO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h7-8H,2-6,10H2,1H3/t7-,8-
• InChIKey: NSIXHHAVJIMVTD-ZKCHVHJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1r,4r)-4-(aminomethyl)cyclohexane-1-carboxylate
• IUPAC Traditional name: methyl (1r,4r)-4-(aminomethyl)cyclohexane-1-carboxylate
• Synonyms: (1R,4R)-Methyl 4-(aminomethyl)cyclohexanecarboxylate

Database IDs

• CAS Number: 50738-63-1
• MDL Number: MFCD12965034
• PubChem SID: 180674527
• PubChem CID: 12721444

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.166826
• LogD (pH = 7.4): -1.7559041
• Log P: 0.85746294
• Molar Refractivity: 46.6728 cm^3
• Polarizability: 18.871552 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%