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CAS 111138-89-7 (1R,2S)-2-amino-3-methyl-1-phenylbutan-1-ol molecular structure lightbox
CAS RN: 111138-89-7

(1R,2S)-2-amino-3-methyl-1-phenylbutan-1-ol

  • Product code: SSC-012002
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 111138-89-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

111138-89-7 / (1R,2S)-2-amino-3-methyl-1-phenylbutan-1-ol

(1R,2S)-2-amino-3-methyl-1-phenylbutan-1-ol | SCHEMBL4866339 | COXYPOLXZLWCIA-WDEREUQCSA-N

Standard CAS: 111138-89-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
111138-89-7
Multi CAS
No
Molecular Formula
C11H17NO
Molecular Weight
179.260000
Exact Mass
179.131014
SMILES
CC(C)[C@@H]([C@@H](C1=CC=CC=C1)O)N
InChI
InChI=1S/C11H17NO/c1-8(2)10(12)11(13)9-6-4-3-5-7-9/h3-8,10-11,13H,12H2,1-2H3/t10-,11+/m0/s1
InChIKey
COXYPOLXZLWCIA-WDEREUQCSA-N
Synonyms
(1R,2S)-2-amino-3-methyl-1-phenylbutan-1-ol SCHEMBL4866339 COXYPOLXZLWCIA-WDEREUQCSA-N MFCD30305402 SY412286

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
54.22
TPSA
46.25

LogP / Solubility

WLOGP
1.7
MLOGP
1.5
XLogP3
1.8
Consensus LogP
1.67
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.26
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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