CAS 78603-97-1 (S)-(-)-2-Amino-4-methyl-1,1-diphenyl-1-pentanol (HCID 10945486)

Substructure search Find similar structures

Basic information

CAS: 78603-97-1
Standard SMILES: CC(C)C[C@H](N)C(O)(c1ccccc1)c1ccccc1
InChIKey: XECSMDWXBMBRDE-KRWDZBQOSA-N
Molecular formula: C18H23NO
Average molar mass: 269.4 g/mol
Monoisotopic mass: 269.17796436

Names & identifiers

Preferred name: (S)-(-)-2-Amino-4-methyl-1,1-diphenyl-1-pentanol
IUPAC: (2S)-2-amino-4-methyl-1,1-diphenylpentan-1-ol
English name: (S)-(-)-2-AMINO-4-METHYL-1,1-DIPHENYL-1-PENTANOL
Molecular formula: C18H23NO
Molecular weight: 269.38

Names & synonyms

78603-97-1(S)-(-)-2-Amino-4-methyl-1,1-diphenyl-1-pentanolDTXSID70449346alpha-[(1S)-1-Amino-3-methylbutyl]-alpha-phenylbenzenemethanolalpha-((1S)-1-Amino-3-methylbutyl)-alpha-phenylbenzenemethanolRefChem:407684DTXCID00400167623-448-4(2S)-2-AMINO-4-METHYL-1,1-DIPHENYLPENTAN-1-OL(S)-2-Amino-4-methyl-1,1-diphenylpentan-1-olSCHEMBL4918492XECSMDWXBMBRDE-KRWDZBQOSA-N

Show more names

)-2-Amino-4-methyl-1，1-diphenyl-1-pentanol(S)-(?)-2-Amino-4-methyl-1,1-diphenyl-1-pentanolBenzenemethanol, α-[(1S)-1-amino-3-methylbutyl]-α-phenyl-(S)-(-)-2-AMINO-4-METHYL-1,1-DIPHENYL-1-PENTANOL USP/EP/BP

AKOS015911394AS-88031DB-075498G82772(S)-2-amino-1,1-diphenyl-4-methylpentan-1-ol|_-[(1S)-1-Amino-3-methylbutyl]-|_-phenylbenzenemethanol(S)-(-)-2-Amino-4-methyl-1,1-diphenyl-1-pentanol, 98%

Database identifiers

CAS: 78603-97-1

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 46.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 5
Heavy atoms: 20
Formal charge: 0
Complexity: 259

Physicochemical properties

Melting point: 132 · 132-136 °C (lit.)
Boiling point: 436.6 · 436.6±40.0 °C(Predicted)
Density: 1.059 · 1.059±0.06 g/cm3(Predicted)
Flash point: 48 °C · 48 °C
pka: 11.41 · 11.41±0.42(Predicted)
optical activity: 20 · [α]20/D 99°, c = 1 in chloroform
InChI: 1S/C18H23NO/c1-14(2)13-17(19)18(20,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,17,20H,13,19H2,1-2H3/t17-/m0/s1
InChIKey: XECSMDWXBMBRDE-KRWDZBQOSA-N
SMILES: CC(C)C[C@H](N)C(O)(c1ccccc1)c2ccccc2
UNSPSC Code: 12352116 · 12352116
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.